4-bromo-2-ethyl-N-heptylaniline

C15H24BrN — CID 81292359

IUPAC4-bromo-2-ethyl-N-heptylaniline
SMILESCCCCCCCNc1ccc(Br)cc1CC
InChIInChI=1S/C15H24BrN/c1-3-5-6-7-8-11-17-15-10-9-14(16)12-13(15)4-2/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyQJKXZJKQDRHEFP-UHFFFAOYSA-N
MW298.27 g/mol
LogP5.39
Rot. Bonds8

About 4-bromo-2-ethyl-N-heptylaniline

4-bromo-2-ethyl-N-heptylaniline (PubChem CID 81292359) has the molecular formula C15H24BrN and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-heptylaniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-heptylaniline
PubChem CID81292359
Molecular FormulaC15H24BrN
Molecular Weight298.27 g/mol
Exact Mass297.11
IUPAC Name4-bromo-2-ethyl-N-heptylaniline
SMILESCCCCCCCNc1ccc(Br)cc1CC
InChIInChI=1S/C15H24BrN/c1-3-5-6-7-8-11-17-15-10-9-14(16)12-13(15)4-2/h9-10,12,17H,3-8,11H2,1-2H3
InChIKeyQJKXZJKQDRHEFP-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.27
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-2-ethyl-N-heptylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-butyl-2-ethylaniline
CID 81291753
4-bromo-N-heptyl-2-methylaniline
CID 43129195
N-(4-bromo-2-ethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525227
2,5-dibromo-N-decylaniline
CID 63492917
4-bromo-2-ethyl-N-(2-methylsulfonylethyl)aniline
CID 81292858
5-bromo-N-pentyl-2-phenylaniline
CID 156564317
4-bromo-2-ethyl-N-prop-2-ynylaniline
CID 80979330
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
2,5-dibromo-1-N,4-N-dihexylbenzene-1,4-diamine
CID 132917339
4-bromo-2-ethyl-N-[3-(oxolan-2-yl)propyl]aniline
CID 81292324
4-(4-bromo-2-ethylanilino)-2,2-dimethylbutanenitrile
CID 81292133
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-heptylaniline?
The IUPAC name of 4-bromo-2-ethyl-N-heptylaniline (CID 81292359) is 4-bromo-2-ethyl-N-heptylaniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-heptylaniline?
The canonical SMILES for 4-bromo-2-ethyl-N-heptylaniline is CCCCCCCNc1ccc(Br)cc1CC.
What is the InChIKey of 4-bromo-2-ethyl-N-heptylaniline?
The InChIKey is QJKXZJKQDRHEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN/c1-3-5-6-7-8-11-17-15-10-9-14(16)12-13(15)4-2/h9-10,12,17H,3-8,11H2,1-2H3.
What are the key properties of 4-bromo-2-ethyl-N-heptylaniline?
4-bromo-2-ethyl-N-heptylaniline has a molecular weight of 298.27 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-heptylaniline is sourced from PubChem (CID 81292359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).