(3S)-N-(2-methylpropyl)piperidin-3-amine dihydrochloride

• ChemBase ID: 90816
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1C[C@@H](NCC(C)C)CCC1.Cl.Cl
• Canonical SMILES: CC(CN[C@H]1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-8(2)6-11-9-4-3-5-10-7-9;;/h8-11H,3-7H2,1-2H3;2*1H/t9-;;/m0../s1
• InChIKey: HBBTZLXSZLVOLS-WWPIYYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-(2-methylpropyl)piperidin-3-amine dihydrochloride
• IUPAC Traditional name: (3S)-N-(2-methylpropyl)piperidin-3-amine dihydrochloride
• Synonyms: (3S)-3-[(2-Methylprop-1-yl)amino]piperidine dihydrochloride; (3S)-N-(2-Methylprop-1-yl)piperidin-3-amine dihydrochloride; (3S)-N-Isobutylpiperidin-3-amine dihydrochloride; (3S)-3-(Isobutylamino)piperidine dihydrochloride

Database IDs

• PubChem SID: 162104821
• PubChem CID: 53256913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6768014
• LogD (pH = 7.4): -1.6760741
• Log P: 1.1525859
• Molar Refractivity: 48.3732 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant