1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine

C15H24BrN — CID 114330157

IUPAC1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H24BrN/c1-4-5-6-7-8-14(17)13-9-11(2)15(16)12(3)10-13/h9-10,14H,4-8,17H2,1-3H3
InChIKeyYYQZGTMCHJHAHR-UHFFFAOYSA-N
MW298.27 g/mol
LogP5.04
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine

1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine (PubChem CID 114330157) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine
PubChem CID114330157
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine
SMILESCCCCCCC(N)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C15H24BrN/c1-4-5-6-7-8-14(17)13-9-11(2)15(16)12(3)10-13/h9-10,14H,4-8,17H2,1-3H3
InChIKeyYYQZGTMCHJHAHR-UHFFFAOYSA-N
XLogP5.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.27
LogP ≤ 55.04
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-(4-bromo-3,5-dimethoxyphenyl)octan-1-amine
CID 69291505
(1R)-1-(3,5-dimethylphenyl)hexan-1-amine
CID 171202167
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromo-2,4,6-trimethylphenyl)hexan-1-amine
CID 114249229
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
(1R)-1-(3,4-dimethylphenyl)hexan-1-amine;hydrochloride
CID 171200481
1-(3-bromo-5-fluorophenyl)octan-1-amine
CID 66423474
1-(4-fluoro-3-methylphenyl)octan-1-amine
CID 55186805
(1S)-1-(4-bromophenyl)hexan-1-amine
CID 28979678
(1R)-1-(4-bromophenyl)hexan-1-amine
CID 28979676
1-(5-bromothiophen-3-yl)nonan-1-amine
CID 105128036
4-[(1R)-1-aminohexyl]-2,6-dibromophenol;hydrochloride
CID 171199992

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine (CID 114330157) is 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine is CCCCCCC(N)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine?
The InChIKey is YYQZGTMCHJHAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-4-5-6-7-8-14(17)13-9-11(2)15(16)12(3)10-13/h9-10,14H,4-8,17H2,1-3H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine?
1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine has a molecular weight of 298.27 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)heptan-1-amine is sourced from PubChem (CID 114330157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).