1-(3-bromo-2-methylphenyl)octan-1-amine

C15H24BrN — CID 115832299

IUPAC1-(3-bromo-2-methylphenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cccc(Br)c1C
InChIInChI=1S/C15H24BrN/c1-3-4-5-6-7-11-15(17)13-9-8-10-14(16)12(13)2/h8-10,15H,3-7,11,17H2,1-2H3
InChIKeyKSEPRTCOQQSOSN-UHFFFAOYSA-N
MW298.27 g/mol
LogP5.12
Rot. Bonds7

About 1-(3-bromo-2-methylphenyl)octan-1-amine

1-(3-bromo-2-methylphenyl)octan-1-amine (PubChem CID 115832299) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)octan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)octan-1-amine
PubChem CID115832299
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC Name1-(3-bromo-2-methylphenyl)octan-1-amine
SMILESCCCCCCCC(N)c1cccc(Br)c1C
InChIInChI=1S/C15H24BrN/c1-3-4-5-6-7-11-15(17)13-9-8-10-14(16)12(13)2/h8-10,15H,3-7,11,17H2,1-2H3
InChIKeyKSEPRTCOQQSOSN-UHFFFAOYSA-N
XLogP5.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.27
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)hexan-1-amine
CID 62604682
1-(3-bromo-2-fluorophenyl)undecan-1-amine
CID 107952817
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782
(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560
1-(3-chloro-2-methylphenyl)decan-1-amine
CID 107102158
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
1-(2-bromo-3-fluorophenyl)nonan-1-amine
CID 115835760
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(2-iodo-3-methylphenyl)octan-1-amine
CID 114030076
1-(3-bromo-2-methylphenyl)-2-propoxyethanamine
CID 105008530
1-(2,3-dichlorophenyl)undecan-1-amine
CID 115846022

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)octan-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)octan-1-amine (CID 115832299) is 1-(3-bromo-2-methylphenyl)octan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)octan-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)octan-1-amine is CCCCCCCC(N)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)octan-1-amine?
The InChIKey is KSEPRTCOQQSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-3-4-5-6-7-11-15(17)13-9-8-10-14(16)12(13)2/h8-10,15H,3-7,11,17H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)octan-1-amine?
1-(3-bromo-2-methylphenyl)octan-1-amine has a molecular weight of 298.27 g/mol, XLogP of 5.12, 7 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)octan-1-amine is sourced from PubChem (CID 115832299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).