1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine

C13H18BrN — CID 104987320

IUPAC1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine
SMILESC=CCCC(NC)c1cccc(Br)c1C
InChIInChI=1S/C13H18BrN/c1-4-5-9-13(15-3)11-7-6-8-12(14)10(11)2/h4,6-8,13,15H,1,5,9H2,2-3H3
InChIKeyHCPHSOXHNMDVQC-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.98
Rot. Bonds5

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

1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine (PubChem CID 104987320) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine
PubChem CID104987320
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine
SMILESC=CCCC(NC)c1cccc(Br)c1C
InChIInChI=1S/C13H18BrN/c1-4-5-9-13(15-3)11-7-6-8-12(14)10(11)2/h4,6-8,13,15H,1,5,9H2,2-3H3
InChIKeyHCPHSOXHNMDVQC-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.98
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-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
1-(2,3-difluorophenyl)-N-methylpent-4-en-1-amine
CID 104987321
1-(3-chloro-2-methylphenyl)-N-methylhex-5-en-1-amine
CID 107102445
1-(3-bromo-2-methylphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849363
1-(2-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 107985039
1-(2-bromo-5-fluorophenyl)-N-methylpent-4-en-1-amine
CID 104987330
1-(3-bromo-2-methylphenyl)-2-ethoxy-N-methylethanamine
CID 105007883
1-(3-bromo-2-methylphenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105049763
1-(5-bromo-2-fluorophenyl)-N-methylpent-4-en-1-amine
CID 114894774
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
1-(3-bromothiophen-2-yl)-N-methylpent-4-en-1-amine
CID 104987232
1-(3-bromo-2-methylphenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105050985

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine (CID 104987320) is 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine is C=CCCC(NC)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine?
The InChIKey is HCPHSOXHNMDVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-5-9-13(15-3)11-7-6-8-12(14)10(11)2/h4,6-8,13,15H,1,5,9H2,2-3H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine?
1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine is sourced from PubChem (CID 104987320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).