(3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine hydrochloride

• ChemBase ID: 262258
• Molecular Formular: C12H21ClN2
• Molecular Mass: 228.76154
• Monoisotopic Mass: 228.13932636
• SMILES: N(Cc1cc(CN)ccc1)(C(C)C)C.Cl
• Canonical SMILES: NCc1cccc(c1)CN(C(C)C)C.Cl
• InChI: InChI=1S/C12H20N2.ClH/c1-10(2)14(3)9-12-6-4-5-11(7-12)8-13;/h4-7,10H,8-9,13H2,1-3H3;1H
• InChIKey: LIZSDESEKZZKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine hydrochloride
• IUPAC Traditional name: (3-{[isopropyl(methyl)amino]methyl}phenyl)methanamine hydrochloride
• Synonyms: (3-{[methyl(propan-2-yl)amino]methyl}phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD12913109
• PubChem SID: 164318168
• PubChem CID: 45792010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.531498
• LogD (pH = 7.4): -2.2329242
• Log P: 1.813794
• Molar Refractivity: 62.2415 cm^3
• Polarizability: 24.492739 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%