3-methyl-2-propylpiperidine hydrochloride

• ChemBase ID: 283928
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: N1C(C(C)CCC1)CCC.Cl
• Canonical SMILES: CCCC1NCCCC1C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-3-5-9-8(2)6-4-7-10-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: BQSTUNATIQVBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-propylpiperidine hydrochloride
• IUPAC Traditional name: 3-methyl-2-propylpiperidine hydrochloride
• Synonyms: 3-methyl-2-propylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD20502022
• PubChem SID: 180669459
• PubChem CID: 54595795

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83135563
• LogD (pH = 7.4): -0.5724464
• Log P: 2.4061265
• Molar Refractivity: 44.8508 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.031

Product Information

• Purity: 95%