N,N-diethyl-4-[(methylamino)methyl]aniline hydrochloride

• ChemBase ID: 259515
• Molecular Formular: C12H21ClN2
• Molecular Mass: 228.76154
• Monoisotopic Mass: 228.13932636
• SMILES: c1(N(CC)CC)ccc(cc1)CNC.Cl
• Canonical SMILES: CNCc1ccc(cc1)N(CC)CC.Cl
• InChI: InChI=1S/C12H20N2.ClH/c1-4-14(5-2)12-8-6-11(7-9-12)10-13-3;/h6-9,13H,4-5,10H2,1-3H3;1H
• InChIKey: XXNBLDFQWLXBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[(methylamino)methyl]aniline hydrochloride
• IUPAC Traditional name: N,N-diethyl-4-[(methylamino)methyl]aniline hydrochloride
• Synonyms: N,N-diethyl-4-[(methylamino)methyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD07110178
• PubChem SID: 164315425
• PubChem CID: 17293878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0629357
• LogD (pH = 7.4): -0.0013096874
• Log P: 2.3532543
• Molar Refractivity: 63.2318 cm^3
• Polarizability: 24.089005 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%