(2S,3R)-1-butyl-3-chloro-2-methylpiperidine

C10H20ClN — CID 10965290

IUPAC(2S,3R)-1-butyl-3-chloro-2-methylpiperidine
SMILESCCCCN1CCC[C@@H](Cl)[C@@H]1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-8-5-6-10(11)9(12)2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyPJXBLKBVLGNOEF-VHSXEESVSA-N
MW189.73 g/mol
LogP2.88
Rot. Bonds3

About (2S,3R)-1-butyl-3-chloro-2-methylpiperidine

(2S,3R)-1-butyl-3-chloro-2-methylpiperidine (PubChem CID 10965290) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is (2S,3R)-1-butyl-3-chloro-2-methylpiperidine.

Molecular Properties

Compound Name(2S,3R)-1-butyl-3-chloro-2-methylpiperidine
PubChem CID10965290
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name(2S,3R)-1-butyl-3-chloro-2-methylpiperidine
SMILESCCCCN1CCC[C@@H](Cl)[C@@H]1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-8-5-6-10(11)9(12)2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyPJXBLKBVLGNOEF-VHSXEESVSA-N
XLogP2.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R)-1-butyl-3-chloro-2-methylpiperidine 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

1-Butyl-3-chloropiperidine
CID 12244193
2-(Chloromethyl)-1-(3-chloropropyl)piperidine--hydrogen bromide (1/1)
CID 149031
(3S)-1-butyl-3-chloropiperidine
CID 155521059
(3R)-1-butyl-3-chloropiperidine
CID 155534892
2-(2-Chloroethyl)-1-methylpiperidine
CID 3016566
2-(2-Chloroethyl)-1-methylpiperidinium chloride
CID 12432704
2-(Chloromethyl)-1-methylpiperidine
CID 123517
3-Chloro-1-ethylpiperidine
CID 102761
1-(2-Chloroethyl)-2-(chloromethyl)piperidine hydrochloride
CID 21123220
cis-1-(3-Chloropropyl)-2,6-dimethyl-piperidin hydrochloride
CID 12923592
1-(2-Chloropropyl)piperidine
CID 102469
1-(gamma-Chloropropyl)-2-chloromethylpiperidine
CID 133634

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-butyl-3-chloro-2-methylpiperidine?
The IUPAC name of (2S,3R)-1-butyl-3-chloro-2-methylpiperidine (CID 10965290) is (2S,3R)-1-butyl-3-chloro-2-methylpiperidine.
What is the SMILES notation for (2S,3R)-1-butyl-3-chloro-2-methylpiperidine?
The canonical SMILES for (2S,3R)-1-butyl-3-chloro-2-methylpiperidine is CCCCN1CCC[C@@H](Cl)[C@@H]1C.
What is the InChIKey of (2S,3R)-1-butyl-3-chloro-2-methylpiperidine?
The InChIKey is PJXBLKBVLGNOEF-VHSXEESVSA-N. The full InChI is InChI=1S/C10H20ClN/c1-3-4-7-12-8-5-6-10(11)9(12)2/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2S,3R)-1-butyl-3-chloro-2-methylpiperidine?
(2S,3R)-1-butyl-3-chloro-2-methylpiperidine has a molecular weight of 189.73 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-3-chloro-2-methylpiperidine is sourced from PubChem (CID 10965290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).