1-Bromo-3-methyl-butane

ID: ALA158800

Cas Number: 107-82-4

PubChem CID: 7891

Product Number: I109279, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H11Br

Molecular Weight: 151.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCBr

Standard InChI:  InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3

Standard InChI Key:  YXZFFTJAHVMMLF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
    0.2792    0.9458    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  5  3  1  0
  6  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA158800

   Isoamyl bromide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 151.05

Molecular Weight (Monoisotopic): 150.0044

AlogP: 2.43

#Rotatable Bonds: 2

Polar Surface Area: 0.00

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: ┄

Heavy Atoms: 6

QED Weighted: 0.53

Np Likeness Score: 0.24

References

1. Benigni R, Cotta-Ramusino M, Giorgi F, Gallo G..  (1995)  Molecular similarity matrices and quantitative structure-activity relationships: a case study with methodological implications.,  38  (4): [PMID:7861411] [10.1021/jm00004a009]

Source

Source(1):

• Scientific Literature