N-(2-aminoethyl)-N-methylaniline dihydrochloride

• ChemBase ID: 251859
• Molecular Formular: C9H16Cl2N2
• Molecular Mass: 223.14274
• Monoisotopic Mass: 222.06905388
• SMILES: N(c1ccccc1)(CCN)C.Cl.Cl
• Canonical SMILES: NCCN(c1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C9H14N2.2ClH/c1-11(8-7-10)9-5-3-2-4-6-9;;/h2-6H,7-8,10H2,1H3;2*1H
• InChIKey: MTWFYNAZAHRMBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N-methylaniline dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-N-methylaniline dihydrochloride
• Synonyms: N-(2-aminoethyl)-N-methyl-N-phenylamine dihydrochloride

Database IDs

• CAS Number: 1664-39-7
• MDL Number: MFCD07841700
• PubChem SID: 164307769
• PubChem CID: 16277030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7143692
• LogD (pH = 7.4): -0.8664841
• Log P: 1.2843058
• Molar Refractivity: 48.4364 cm^3
• Polarizability: 18.553522 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.641

Product Information

• Purity: 95%
• Salt Data: 2HCl