4-(aminomethyl)-N,N-dimethylaniline hydrochloride

• ChemBase ID: 104933
• Molecular Formular: C9H15ClN2
• Molecular Mass: 186.6818
• Monoisotopic Mass: 186.09237617
• SMILES: Cl.CN(C)c1ccc(CN)cc1
• Canonical SMILES: NCc1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C9H14N2.ClH/c1-11(2)9-5-3-8(7-10)4-6-9;/h3-6H,7,10H2,1-2H3;1H
• InChIKey: ZVWLRZPDCLHDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-dimethylaniline hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N,N-dimethylaniline hydrochloride
• Synonyms: p-DIMETHYLAMINOBENZYLAMINE

Database IDs

• CAS Number: 34403-52-6
• PubChem SID: 162093075
• PubChem CID: 16211837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8420036
• LogD (pH = 7.4): -0.95984447
• Log P: 1.2070581
• Molar Refractivity: 48.96 cm^3
• Polarizability: 18.54865 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02157789

Dihydrochloride
Crystalline