2-(2-chloroethyl)octadecan-1-amine

C20H42ClN — CID 57034484

IUPAC2-(2-chloroethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(CN)CCCl
InChIInChI=1S/C20H42ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h20H,2-19,22H2,1H3
InChIKeyLIRCXFPQUOKFGA-UHFFFAOYSA-N
MW332.02 g/mol
LogP7.06
Rot. Bonds18

About 2-(2-chloroethyl)octadecan-1-amine

2-(2-chloroethyl)octadecan-1-amine (PubChem CID 57034484) has the molecular formula C20H42ClN and a molecular weight of 332.02 g/mol. Its IUPAC name is 2-(2-chloroethyl)octadecan-1-amine.

Molecular Properties

Compound Name2-(2-chloroethyl)octadecan-1-amine
PubChem CID57034484
Molecular FormulaC20H42ClN
Molecular Weight332.02 g/mol
Exact Mass331.30
IUPAC Name2-(2-chloroethyl)octadecan-1-amine
SMILESCCCCCCCCCCCCCCCCC(CN)CCCl
InChIInChI=1S/C20H42ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h20H,2-19,22H2,1H3
InChIKeyLIRCXFPQUOKFGA-UHFFFAOYSA-N
XLogP7.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.02
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)octadecan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)octadecan-1-amine?
The IUPAC name of 2-(2-chloroethyl)octadecan-1-amine (CID 57034484) is 2-(2-chloroethyl)octadecan-1-amine.
What is the SMILES notation for 2-(2-chloroethyl)octadecan-1-amine?
The canonical SMILES for 2-(2-chloroethyl)octadecan-1-amine is CCCCCCCCCCCCCCCCC(CN)CCCl.
What is the InChIKey of 2-(2-chloroethyl)octadecan-1-amine?
The InChIKey is LIRCXFPQUOKFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19-22)17-18-21/h20H,2-19,22H2,1H3.
What are the key properties of 2-(2-chloroethyl)octadecan-1-amine?
2-(2-chloroethyl)octadecan-1-amine has a molecular weight of 332.02 g/mol, XLogP of 7.06, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)octadecan-1-amine is sourced from PubChem (CID 57034484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).