1-benzyl-3-(chloromethyl)piperidine;hydrochloride

C13H19Cl2N — CID 53433579

IUPAC1-benzyl-3-(chloromethyl)piperidine;hydrochloride
SMILESCl.ClCC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H18ClN.ClH/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2;1H
InChIKeyGTJKOLOEDSFOPH-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.56
Rot. Bonds3

About 1-benzyl-3-(chloromethyl)piperidine;hydrochloride

1-benzyl-3-(chloromethyl)piperidine;hydrochloride (PubChem CID 53433579) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-benzyl-3-(chloromethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-(chloromethyl)piperidine;hydrochloride
PubChem CID53433579
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name1-benzyl-3-(chloromethyl)piperidine;hydrochloride
SMILESCl.ClCC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H18ClN.ClH/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2;1H
InChIKeyGTJKOLOEDSFOPH-UHFFFAOYSA-N
XLogP3.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(chloromethyl)piperidine;hydrochloride 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

(3R)-1-benzyl-3-(3-chloropropyl)piperidine
CID 97166703
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
(1-benzylazepan-3-yl)methanamine
CID 15718476
2-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-hydroxypropanedioic acid
CID 174346331
3-[(3S)-1-benzylpiperidin-3-yl]propanal
CID 129365350
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-benzyl-3-methylpiperidine
CID 2794856
CID 59694689
CID 59694689
1-(1-benzylpiperidin-3-yl)-3-methylbutan-2-amine
CID 83982592
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005
N-[(1-benzylpiperidin-3-yl)methyl]acetamide
CID 10444612

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(chloromethyl)piperidine;hydrochloride?
The IUPAC name of 1-benzyl-3-(chloromethyl)piperidine;hydrochloride (CID 53433579) is 1-benzyl-3-(chloromethyl)piperidine;hydrochloride.
What is the SMILES notation for 1-benzyl-3-(chloromethyl)piperidine;hydrochloride?
The canonical SMILES for 1-benzyl-3-(chloromethyl)piperidine;hydrochloride is Cl.ClCC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-(chloromethyl)piperidine;hydrochloride?
The InChIKey is GTJKOLOEDSFOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN.ClH/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2;1H.
What are the key properties of 1-benzyl-3-(chloromethyl)piperidine;hydrochloride?
1-benzyl-3-(chloromethyl)piperidine;hydrochloride has a molecular weight of 260.21 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(chloromethyl)piperidine;hydrochloride is sourced from PubChem (CID 53433579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).