[1-(4-methylphenyl)pyrrolidin-3-yl]methanamine hydrochloride

• ChemBase ID: 55052
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(c2ccc(cc2)C)CC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-2-4-12(5-3-10)14-7-6-11(8-13)9-14;/h2-5,11H,6-9,13H2,1H3;1H
• InChIKey: ILCHDSJEZRRETO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylphenyl)pyrrolidin-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(4-methylphenyl)pyrrolidin-3-yl]methanamine hydrochloride
• Synonyms: {[1-(4-Methylphenyl)pyrrolidin-3-yl]methyl}amine hydrochloride

Database IDs

• CAS Number: 1017428-21-5
• MDL Number: MFCD18205894
• PubChem SID: 162059815
• PubChem CID: 47000784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2434198
• LogD (pH = 7.4): -0.473123
• Log P: 1.8634777
• Molar Refractivity: 61.0278 cm^3
• Polarizability: 23.270506 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false