1-butyl-3-chloro-2-methylpiperidine

C10H20ClN — CID 85348788

IUPAC1-butyl-3-chloro-2-methylpiperidine
SMILESCCCCN1CCCC(Cl)C1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-8-5-6-10(11)9(12)2/h9-10H,3-8H2,1-2H3
InChIKeyPJXBLKBVLGNOEF-UHFFFAOYSA-N
MW189.73 g/mol
LogP2.88
Rot. Bonds3

About 1-butyl-3-chloro-2-methylpiperidine

1-butyl-3-chloro-2-methylpiperidine (PubChem CID 85348788) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is 1-butyl-3-chloro-2-methylpiperidine.

Molecular Properties

Compound Name1-butyl-3-chloro-2-methylpiperidine
PubChem CID85348788
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name1-butyl-3-chloro-2-methylpiperidine
SMILESCCCCN1CCCC(Cl)C1C
InChIInChI=1S/C10H20ClN/c1-3-4-7-12-8-5-6-10(11)9(12)2/h9-10H,3-8H2,1-2H3
InChIKeyPJXBLKBVLGNOEF-UHFFFAOYSA-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'}

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Related Compounds

(2S,3R)-1-butyl-3-chloro-2-methylpiperidine
CID 10965290
(2R,3R)-1-butyl-3-chloro-2-methylpiperidine
CID 10997802
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
1-butyl-2,3-dimethylpyrrolidine
CID 123853646
1-butylpyrrolidin-2-amine
CID 152748191
1-butyl-2-ethenylpyrrolidine
CID 11332575
1,3-dibutyl-2-chloroimidazolidine
CID 18347940
1-butyl-2-ethylpyrrolidine;1-butyl-2-methylpyrrolidine;2-ethyl-1-propylpyrrolidine;2-methyl-1-propylpyrrolidine
CID 174654202
3-chloro-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperidine
CID 131111205
(4aS,7S,8aS)-1-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
CID 22828499
1-butylpyrrolidine-2-carboxamide
CID 19388617
2-ethyl-1-undecylpyrrolidine
CID 171569857

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-2-methylpiperidine?
The IUPAC name of 1-butyl-3-chloro-2-methylpiperidine (CID 85348788) is 1-butyl-3-chloro-2-methylpiperidine.
What is the SMILES notation for 1-butyl-3-chloro-2-methylpiperidine?
The canonical SMILES for 1-butyl-3-chloro-2-methylpiperidine is CCCCN1CCCC(Cl)C1C.
What is the InChIKey of 1-butyl-3-chloro-2-methylpiperidine?
The InChIKey is PJXBLKBVLGNOEF-UHFFFAOYSA-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.
What are the key properties of 1-butyl-3-chloro-2-methylpiperidine?
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 1-butyl-3-chloro-2-methylpiperidine is sourced from PubChem (CID 85348788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).