1-chlorohexadecan-1-amine

C16H34ClN — CID 87436980

IUPAC1-chlorohexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(N)Cl
InChIInChI=1S/C16H34ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h16H,2-15,18H2,1H3
InChIKeyZUFVXBZCDFAYKB-UHFFFAOYSA-N
MW275.91 g/mol
LogP5.99
Rot. Bonds14

About 1-chlorohexadecan-1-amine

1-chlorohexadecan-1-amine (PubChem CID 87436980) has the molecular formula C16H34ClN and a molecular weight of 275.91 g/mol. Its IUPAC name is 1-chlorohexadecan-1-amine.

Molecular Properties

Compound Name1-chlorohexadecan-1-amine
PubChem CID87436980
Molecular FormulaC16H34ClN
Molecular Weight275.91 g/mol
Exact Mass275.24
IUPAC Name1-chlorohexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(N)Cl
InChIInChI=1S/C16H34ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h16H,2-15,18H2,1H3
InChIKeyZUFVXBZCDFAYKB-UHFFFAOYSA-N
XLogP5.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.91
LogP ≤ 55.99
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-chlorohexadecan-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 1-chlorohexadecan-1-amine?
The IUPAC name of 1-chlorohexadecan-1-amine (CID 87436980) is 1-chlorohexadecan-1-amine.
What is the SMILES notation for 1-chlorohexadecan-1-amine?
The canonical SMILES for 1-chlorohexadecan-1-amine is CCCCCCCCCCCCCCCC(N)Cl.
What is the InChIKey of 1-chlorohexadecan-1-amine?
The InChIKey is ZUFVXBZCDFAYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34ClN/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h16H,2-15,18H2,1H3.
What are the key properties of 1-chlorohexadecan-1-amine?
1-chlorohexadecan-1-amine has a molecular weight of 275.91 g/mol, XLogP of 5.99, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexadecan-1-amine is sourced from PubChem (CID 87436980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).