4-benzylpiperidine-1-carbonyl chloride

C13H16ClNO — CID 18328685

IUPAC4-benzylpiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C13H16ClNO/c14-13(16)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyLDNVHKQYAWVPKB-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.30
Rot. Bonds2

About 4-benzylpiperidine-1-carbonyl chloride

4-benzylpiperidine-1-carbonyl chloride (PubChem CID 18328685) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 4-benzylpiperidine-1-carbonyl chloride.

Molecular Properties

Compound Name4-benzylpiperidine-1-carbonyl chloride
PubChem CID18328685
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name4-benzylpiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C13H16ClNO/c14-13(16)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyLDNVHKQYAWVPKB-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-benzylpiperidine-1-carbonyl chloride 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

Piperidine, 1-(2-phenylethyl)-
CID 9513
AI3-37157
CID 760213
Dimepiperate
CID 91679
AI3-37156
CID 897567
1,1-Dimethyl-4-phenylpiperidin-1-ium iodide
CID 202330
Piperidine, N-acetyl-4-benzyl-
CID 299608
4-Methyl-1-(5-phenyl-pentyl)-piperidine
CID 9992101
Piperidine, 1-(5-phenylpentyl)-
CID 10331473
4-Phenyl-1-propylpiperidine
CID 203697
(S)-3-Phenyl-1-propyl-piperidine
CID 10330528
1-(3-Phenylpropyl)piperidine
CID 11171707
1-(3-Phenylbutyl)piperidine
CID 11218224

Frequently Asked Questions

What is the IUPAC name of 4-benzylpiperidine-1-carbonyl chloride?
The IUPAC name of 4-benzylpiperidine-1-carbonyl chloride (CID 18328685) is 4-benzylpiperidine-1-carbonyl chloride.
What is the SMILES notation for 4-benzylpiperidine-1-carbonyl chloride?
The canonical SMILES for 4-benzylpiperidine-1-carbonyl chloride is O=C(Cl)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylpiperidine-1-carbonyl chloride?
The InChIKey is LDNVHKQYAWVPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c14-13(16)15-8-6-12(7-9-15)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 4-benzylpiperidine-1-carbonyl chloride?
4-benzylpiperidine-1-carbonyl chloride has a molecular weight of 237.73 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylpiperidine-1-carbonyl chloride is sourced from PubChem (CID 18328685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).