1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine

C12H16BrN — CID 107985156

IUPAC1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1cccc(C)c1Br
InChIInChI=1S/C12H16BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,11H,1,7,14H2,2-3H3
InChIKeyWHUAVUQMIUTZDU-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.72
Rot. Bonds3

About 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine

1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine (PubChem CID 107985156) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
PubChem CID107985156
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1cccc(C)c1Br
InChIInChI=1S/C12H16BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,11H,1,7,14H2,2-3H3
InChIKeyWHUAVUQMIUTZDU-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
CID 107984716
(1R)-1-(2-bromo-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 130869347
1-(2-bromo-3-methylphenyl)-2-ethoxyethanamine
CID 107985181
1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
CID 107984695
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
2-[(1S)-1-amino-3-methylbut-3-enyl]benzoic acid
CID 171220824
1-(2-bromo-3-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 107985164
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine (CID 107985156) is 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is WHUAVUQMIUTZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-8(2)7-11(14)10-6-4-5-9(3)12(10)13/h4-6,11H,1,7,14H2,2-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine?
1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 107985156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).