1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine

C12H16BrN — CID 105004288

IUPAC1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7,12H,1,6,14H2,2-3H3
InChIKeyBUZIDNWHGSRPKI-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.72
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine

1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine (PubChem CID 105004288) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
PubChem CID105004288
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(N)c1ccc(C)cc1Br
InChIInChI=1S/C12H16BrN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7,12H,1,6,14H2,2-3H3
InChIKeyBUZIDNWHGSRPKI-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

1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171235050
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine (CID 105004288) is 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine is C=C(C)CC(N)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is BUZIDNWHGSRPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-5,7,12H,1,6,14H2,2-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine?
1-(2-bromo-4-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-4-methylphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 105004288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).