2-chloro-N-heptan-4-ylaniline

C13H20ClN — CID 29274819

IUPAC2-chloro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccccc1Cl
InChIInChI=1S/C13H20ClN/c1-3-7-11(8-4-2)15-13-10-6-5-9-12(13)14/h5-6,9-11,15H,3-4,7-8H2,1-2H3
InChIKeyXEDAIAPSDOSCAC-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.72
Rot. Bonds6

About 2-chloro-N-heptan-4-ylaniline

2-chloro-N-heptan-4-ylaniline (PubChem CID 29274819) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 2-chloro-N-heptan-4-ylaniline.

Molecular Properties

Compound Name2-chloro-N-heptan-4-ylaniline
PubChem CID29274819
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name2-chloro-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccccc1Cl
InChIInChI=1S/C13H20ClN/c1-3-7-11(8-4-2)15-13-10-6-5-9-12(13)14/h5-6,9-11,15H,3-4,7-8H2,1-2H3
InChIKeyXEDAIAPSDOSCAC-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-chloro-N-heptan-4-ylaniline 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

2-chloro-N-hexan-3-ylaniline
CID 91251146
N-(2-chlorophenyl)-N'-heptan-4-ylmethanediamine
CID 137427135
2-N-(2-chlorophenyl)butane-1,2-diamine
CID 65377716
5-bromo-2-chloro-N-heptan-4-ylaniline
CID 63478782
2-chloro-N-(5-methylheptan-3-yl)aniline
CID 43095365
2-chloro-6-(octan-4-ylamino)benzonitrile
CID 114138220
3-chloro-N-heptan-4-yl-2-imidazol-1-ylaniline
CID 43673648
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652
2-(2-methylanilino)pentan-1-ol
CID 61045510
N-heptan-4-yl-2-methylpyridin-3-amine
CID 79041717
2-(2-chloroanilino)nonanoic acid
CID 63524442
N-heptan-4-yl-2-thiophen-2-ylaniline
CID 43724523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-heptan-4-ylaniline?
The IUPAC name of 2-chloro-N-heptan-4-ylaniline (CID 29274819) is 2-chloro-N-heptan-4-ylaniline.
What is the SMILES notation for 2-chloro-N-heptan-4-ylaniline?
The canonical SMILES for 2-chloro-N-heptan-4-ylaniline is CCCC(CCC)Nc1ccccc1Cl.
What is the InChIKey of 2-chloro-N-heptan-4-ylaniline?
The InChIKey is XEDAIAPSDOSCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-3-7-11(8-4-2)15-13-10-6-5-9-12(13)14/h5-6,9-11,15H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-heptan-4-ylaniline?
2-chloro-N-heptan-4-ylaniline has a molecular weight of 225.76 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-heptan-4-ylaniline is sourced from PubChem (CID 29274819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).