1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine

C16H26BrN — CID 115845391

IUPAC1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine
SMILESCCCC(C)CC(NCC)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-5-7-12(3)11-16(18-6-2)14-9-8-13(4)10-15(14)17/h8-10,12,16,18H,5-7,11H2,1-4H3
InChIKeyDIEUJGPIPQEBRW-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.23
Rot. Bonds7

About 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine

1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine (PubChem CID 115845391) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine
PubChem CID115845391
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine
SMILESCCCC(C)CC(NCC)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-5-7-12(3)11-16(18-6-2)14-9-8-13(4)10-15(14)17/h8-10,12,16,18H,5-7,11H2,1-4H3
InChIKeyDIEUJGPIPQEBRW-UHFFFAOYSA-N
XLogP5.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromophenyl)-N-ethyl-3-methylhexan-1-amine
CID 63417467
N-ethyl-1-(2-methoxy-4-methylphenyl)-3-methylhexan-1-amine
CID 106792257
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
1-(2,4-dibromophenyl)-N,3-dimethylhexan-1-amine
CID 107945526
1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine
CID 114201075
1-(2-bromo-4-methylphenyl)-N-methylpropan-1-amine
CID 114979523
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845535
1-(2-fluoro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 115845233
1-(2-bromo-4-methylphenyl)-2-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 104996153
1-(2-bromo-5-methylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 115834278
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
CID 115832077
1-(2-bromo-4-methylphenyl)-N-ethyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107065389

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine (CID 115845391) is 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine is CCCC(C)CC(NCC)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine?
The InChIKey is DIEUJGPIPQEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-5-7-12(3)11-16(18-6-2)14-9-8-13(4)10-15(14)17/h8-10,12,16,18H,5-7,11H2,1-4H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine?
1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.23, 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)-N-ethyl-3-methylhexan-1-amine is sourced from PubChem (CID 115845391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).