1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine

C16H26BrN — CID 115806741

IUPAC1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
SMILESCCCCC(CC)CC(N)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-4-6-7-13(5-2)11-16(18)14-9-8-12(3)10-15(14)17/h8-10,13,16H,4-7,11,18H2,1-3H3
InChIKeyHIPRVGGBYSEXDV-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.36
Rot. Bonds7

About 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine

1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine (PubChem CID 115806741) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
PubChem CID115806741
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
SMILESCCCCC(CC)CC(N)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-4-6-7-13(5-2)11-16(18)14-9-8-12(3)10-15(14)17/h8-10,13,16H,4-7,11,18H2,1-3H3
InChIKeyHIPRVGGBYSEXDV-UHFFFAOYSA-N
XLogP5.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
(1R)-1-(2-bromo-4-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171202119
1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806096
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
(1R)-1-(2-bromo-4-methylphenyl)-2-fluoroethanamine;hydrochloride
CID 171221659
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
3-ethyl-1-(2-fluoro-4-methylphenyl)pentan-1-amine
CID 105028201
1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
CID 104987112
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
1-(2-bromo-4-methylphenyl)-4,4-dimethylpentan-1-amine
CID 115850161

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine (CID 115806741) is 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine is CCCCC(CC)CC(N)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine?
The InChIKey is HIPRVGGBYSEXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-4-6-7-13(5-2)11-16(18)14-9-8-12(3)10-15(14)17/h8-10,13,16H,4-7,11,18H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine?
1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.36, 7 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-ethylheptan-1-amine is sourced from PubChem (CID 115806741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).