N-(2-aminoethyl)-N-methylcyclohexanamine

• ChemBase ID: 30837
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N(C1CCCCC1)(CCN)C
• Canonical SMILES: NCCN(C1CCCCC1)C
• InChI: InChI=1S/C9H20N2/c1-11(8-7-10)9-5-3-2-4-6-9/h9H,2-8,10H2,1H3
• InChIKey: FNZNHTIBNDAHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-methylcyclohexanamine
• IUPAC Traditional name: N-(2-aminoethyl)-N-methylcyclohexanamine
• Synonyms: N-cyclohexyl-N-methylethane-1,2-diamine dihydrocloride; N1-cyclohexyl-N1-methylethane-1,2-diamine; N*1*-Cyclohexyl-N*1*-methyl-ethane-1,2-diamine

Database IDs

• CAS Number: 245487-33-6
• MDL Number: MFCD06446846
• PubChem SID: 160994144
• PubChem CID: 7138281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6677327
• LogD (pH = 7.4): -1.5020157
• Log P: 1.1924562
• Molar Refractivity: 48.9521 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.23

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: 2 HCl