1-(aminomethyl)-N-methylcyclohexan-1-amine; oxalic acid

• ChemBase ID: 239988
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: C(=O)(C(=O)O)O.C1(NC)(CN)CCCCC1
• Canonical SMILES: OC(=O)C(=O)O.NCC1(NC)CCCCC1
• InChI: InChI=1S/C8H18N2.C2H2O4/c1-10-8(7-9)5-3-2-4-6-8;3-1(4)2(5)6/h10H,2-7,9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: HWEBZTXJQWXDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N-methylcyclohexan-1-amine; oxalic acid
• IUPAC Traditional name: 1-(aminomethyl)-N-methylcyclohexan-1-amine; oxalic acid
• Synonyms: 1-(aminomethyl)-N-methylcyclohexan-1-amine; oxalic acid

Database IDs

• MDL Number: MFCD22378782
• PubChem SID: 164295898
• PubChem CID: 71756460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.243588
• LogD (pH = 7.4): -2.3061218
• Log P: 0.73317695
• Molar Refractivity: 43.547 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.625

Product Information

• Purity: 95%