[1-(cyclopropylmethyl)piperidin-4-yl]methanamine

• ChemBase ID: 45265
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(CC2CC2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)CC1CC1
• InChI: InChI=1S/C10H20N2/c11-7-9-3-5-12(6-4-9)8-10-1-2-10/h9-10H,1-8,11H2
• InChIKey: ZJRMNUCJUXHKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(cyclopropylmethyl)piperidin-4-yl]methanamine
• IUPAC Traditional name: [1-(cyclopropylmethyl)piperidin-4-yl]methanamine
• Synonyms: 1-[1-(Cyclopropylmethyl)-4-piperidinyl]methanamine

Database IDs

• CAS Number: 1017400-92-8
• MDL Number: MFCD10003421
• PubChem SID: 162050028
• PubChem CID: 24274889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.7999835
• LogD (pH = 7.4): -4.2736974
• Log P: 0.64252526
• Molar Refractivity: 52.1299 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false