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

C16H26BrN — CID 114024193

IUPAC1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cccc(C)c1Br
InChIInChI=1S/C16H26BrN/c1-4-6-7-8-12-15(18-5-2)14-11-9-10-13(3)16(14)17/h9-11,15,18H,4-8,12H2,1-3H3
InChIKeyFZDZUXNHRLIXJL-UHFFFAOYSA-N
MW312.29 g/mol
LogP5.38
Rot. Bonds8

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

1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine (PubChem CID 114024193) has the molecular formula C16H26BrN and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
PubChem CID114024193
Molecular FormulaC16H26BrN
Molecular Weight312.29 g/mol
Exact Mass311.12
IUPAC Name1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
SMILESCCCCCCC(NCC)c1cccc(C)c1Br
InChIInChI=1S/C16H26BrN/c1-4-6-7-8-12-15(18-5-2)14-11-9-10-13(3)16(14)17/h9-11,15,18H,4-8,12H2,1-3H3
InChIKeyFZDZUXNHRLIXJL-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.38
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-bromo-3-methylphenyl)-N-propylhexan-1-amine
CID 114024195
1-(2,3-dimethylphenyl)-N-ethyloctan-1-amine
CID 115832026
1-(2,3-dimethylphenyl)-N-ethylhexan-1-amine
CID 115837078
N-ethyl-1-[2-[1-(ethylamino)tridecyl]phenyl]tridecan-1-amine
CID 57251881
1-(2,6-dimethylphenyl)-N-ethylhexan-1-amine
CID 114027005
1-(2,5-dibromo-4-methylphenyl)-N-ethylnonan-1-amine
CID 81474155
1-(2,5-dibromo-4-methylphenyl)-N-ethylheptan-1-amine
CID 114752640
1-(2-chloro-3-methylphenyl)-N-ethylpentan-1-amine
CID 115832857
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741
1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 107985503
1-(2,3-dichlorophenyl)-N-ethylheptan-1-amine
CID 115833577
1-(2-bromo-3-methylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 107984697

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine (CID 114024193) is 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine is CCCCCCC(NCC)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine?
The InChIKey is FZDZUXNHRLIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-4-6-7-8-12-15(18-5-2)14-11-9-10-13(3)16(14)17/h9-11,15,18H,4-8,12H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine?
1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine has a molecular weight of 312.29 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine is sourced from PubChem (CID 114024193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).