1-bromo-3-methylbutan-2-amine

C5H12BrN — CID 13124274

IUPAC1-bromo-3-methylbutan-2-amine
SMILESCC(C)C(N)CBr
InChIInChI=1S/C5H12BrN/c1-4(2)5(7)3-6/h4-5H,3,7H2,1-2H3
InChIKeyCVDJGITVFXNCOM-UHFFFAOYSA-N
MW166.06 g/mol
LogP1.36
Rot. Bonds2

About 1-bromo-3-methylbutan-2-amine

1-bromo-3-methylbutan-2-amine (PubChem CID 13124274) has the molecular formula C5H12BrN and a molecular weight of 166.06 g/mol. Its IUPAC name is 1-bromo-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-bromo-3-methylbutan-2-amine
PubChem CID13124274
Molecular FormulaC5H12BrN
Molecular Weight166.06 g/mol
Exact Mass165.02
IUPAC Name1-bromo-3-methylbutan-2-amine
SMILESCC(C)C(N)CBr
InChIInChI=1S/C5H12BrN/c1-4(2)5(7)3-6/h4-5H,3,7H2,1-2H3
InChIKeyCVDJGITVFXNCOM-UHFFFAOYSA-N
XLogP1.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.06
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-fluoro-3-methylbutan-2-amine
CID 55290388
(3S)-2-methylpentan-3-amine;hydrochloride
CID 11651162
2,9-dimethyldecane-3,8-diamine
CID 87559181
(2S)-2-amino-3-methylbutan-1-ol;2-amino-3-methylbutan-1-ol
CID 87115699
3-methyl-1-methylsulfanylbutan-2-amine
CID 62691517
(2R)-3-methyl-1-methyliodanuidylbutan-2-amine
CID 163675495
(3R)-1,1-difluoro-4-methylpentan-3-amine
CID 58921752
(2R)-1-N-[(2R)-2-amino-3-methylbutyl]-1-N,3-dimethylbutane-1,2-diamine
CID 102246344
(4S)-4-amino-5-methylhexanamide
CID 90463437
(3S)-2-methylheptane-3,5-diamine
CID 145088114
6-ethyl-2-methyloctane-3,6-diamine
CID 87586167
7-bromo-2,6-dimethylnon-7-en-3-amine
CID 166773454

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbutan-2-amine?
The IUPAC name of 1-bromo-3-methylbutan-2-amine (CID 13124274) is 1-bromo-3-methylbutan-2-amine.
What is the SMILES notation for 1-bromo-3-methylbutan-2-amine?
The canonical SMILES for 1-bromo-3-methylbutan-2-amine is CC(C)C(N)CBr.
What is the InChIKey of 1-bromo-3-methylbutan-2-amine?
The InChIKey is CVDJGITVFXNCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrN/c1-4(2)5(7)3-6/h4-5H,3,7H2,1-2H3.
What are the key properties of 1-bromo-3-methylbutan-2-amine?
1-bromo-3-methylbutan-2-amine has a molecular weight of 166.06 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutan-2-amine is sourced from PubChem (CID 13124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).