1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine

C16H26BrN — CID 114201075

IUPAC1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine
SMILESCNC(CC(C)CC(C)C)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-11(2)8-13(4)10-16(18-5)14-7-6-12(3)9-15(14)17/h6-7,9,11,13,16,18H,8,10H2,1-5H3
InChIKeyJCNGITBWPWRJEN-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.09
Rot. Bonds6

About 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine

1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine (PubChem CID 114201075) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine
PubChem CID114201075
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine
SMILESCNC(CC(C)CC(C)C)c1ccc(C)cc1Br
InChIInChI=1S/C16H26BrN/c1-11(2)8-13(4)10-16(18-5)14-7-6-12(3)9-15(14)17/h6-7,9,11,13,16,18H,8,10H2,1-5H3
InChIKeyJCNGITBWPWRJEN-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-4-methylphenyl)-N-methylpropan-1-amine
CID 114979523
1-(2-bromo-4-methylphenyl)-2-(5-bromothiophen-2-yl)-N-methylethanamine
CID 115840991
1-(2-bromo-4-methylphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845391
1-(5-bromo-2-fluorophenyl)-N,3,5-trimethylhexan-1-amine
CID 114201055
1-(2-bromo-4-methylphenyl)-N-methylundecan-1-amine
CID 115845869
[1-(2-bromo-4-methylphenyl)-5-methylhexyl]hydrazine
CID 105331264
1-(2,4-dibromophenyl)-N,3-dimethylhexan-1-amine
CID 107945526
1-(2-bromo-4-methylphenyl)-N-methyl-2-(1-propan-2-ylpyrazol-3-yl)ethanamine
CID 104990061
1-(2-bromo-4-methylphenyl)-N,2-dimethylbutan-1-amine
CID 105017381
1-(2-fluoro-4-methylphenyl)-N,3-dimethylhexan-1-amine
CID 115845233
2-(2-chloro-4-methylphenyl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107947153
1-(2-bromo-4-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 115854285

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine (CID 114201075) is 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine is CNC(CC(C)CC(C)C)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine?
The InChIKey is JCNGITBWPWRJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-11(2)8-13(4)10-16(18-5)14-7-6-12(3)9-15(14)17/h6-7,9,11,13,16,18H,8,10H2,1-5H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine?
1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine has a molecular weight of 312.30 g/mol, XLogP of 5.09, 6 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,3,5-trimethylhexan-1-amine is sourced from PubChem (CID 114201075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).