2-chloro-4-heptylaniline

C13H20ClN — CID 21161447

IUPAC2-chloro-4-heptylaniline
SMILESCCCCCCCc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H20ClN/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10H,2-7,15H2,1H3
InChIKeyOBXYKPTXUMYXBS-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.44
Rot. Bonds6

About 2-chloro-4-heptylaniline

2-chloro-4-heptylaniline (PubChem CID 21161447) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 2-chloro-4-heptylaniline.

Molecular Properties

Compound Name2-chloro-4-heptylaniline
PubChem CID21161447
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name2-chloro-4-heptylaniline
SMILESCCCCCCCc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H20ClN/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10H,2-7,15H2,1H3
InChIKeyOBXYKPTXUMYXBS-UHFFFAOYSA-N
XLogP4.44
TPSA26.02 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 ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-4-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

2-chloro-4-propylaniline
CID 19914844
4-heptyl-2-methylaniline
CID 23348805
2-fluoro-4-pentylaniline
CID 146198864
2-amino-5-hexylbenzenethiol;zinc
CID 67602653
4-hexyl-2-methoxyaniline
CID 70551686
4-(2-aminoethyl)-2-chloroaniline
CID 18621974
4-decyl-6-octylnaphthalen-1-amine
CID 139692308
6,15-dihexylpentacyclo[10.6.0.03,10.04,9.013,18]octadeca-1,3(10),4(9),5,7,11,13(18),14,16-nonaene
CID 162784810
2-(4-amino-3-chlorophenyl)ethanol
CID 54268347
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-heptylaniline?
The IUPAC name of 2-chloro-4-heptylaniline (CID 21161447) is 2-chloro-4-heptylaniline.
What is the SMILES notation for 2-chloro-4-heptylaniline?
The canonical SMILES for 2-chloro-4-heptylaniline is CCCCCCCc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-heptylaniline?
The InChIKey is OBXYKPTXUMYXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-2-3-4-5-6-7-11-8-9-13(15)12(14)10-11/h8-10H,2-7,15H2,1H3.
What are the key properties of 2-chloro-4-heptylaniline?
2-chloro-4-heptylaniline has a molecular weight of 225.76 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-heptylaniline is sourced from PubChem (CID 21161447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).