(1-methylpiperidin-4-yl)methanamine dihydrochloride

• ChemBase ID: 15748
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: C1C(CCN(C1)C)CN.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c1-9-4-2-7(6-8)3-5-9;;/h7H,2-6,8H2,1H3;2*1H
• InChIKey: QJOPPLGHTCLBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methylpiperidin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-methylpiperidin-4-yl)methanamine dihydrochloride
• Synonyms: [(1-Methylpiperidin-4-yl)methyl]amine dihydrochloride; 4-(Aminomethyl)-1-methylpiperidine dihydrochloride

Database IDs

• CAS Number: 7149-42-0
• MDL Number: MFCD11035762
• PubChem SID: 160979055
• PubChem CID: 44119699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.5555763
• LogD (pH = 7.4): -4.8843756
• Log P: -0.13805199
• Molar Refractivity: 40.1879 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false