methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amine

• ChemBase ID: 17158
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1(CN(CCC1)C(C)C)CNC
• Canonical SMILES: CNCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C10H22N2/c1-9(2)12-6-4-5-10(8-12)7-11-3/h9-11H,4-8H2,1-3H3
• InChIKey: YOGRGJFVVOUGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amine
• IUPAC Traditional name: [(1-isopropylpiperidin-3-yl)methyl](methyl)amine
• Synonyms: 1-(1-isopropylpiperidin-3-yl)-N-methylmethanamine; (1-Isopropyl-piperidin-3-ylmethyl)-methyl-amine

Database IDs

• CAS Number: 876716-01-7
• MDL Number: MFCD07643226
• PubChem SID: 160980465
• PubChem CID: 6484146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.102852
• LogD (pH = 7.4): -3.1221476
• Log P: 1.1094681
• Molar Refractivity: 54.0311 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false