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

• ChemBase ID: 116545
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(c2ccc(cc2)C)CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C12H18N2/c1-10-2-4-12(5-3-10)14-7-6-11(8-13)9-14/h2-5,11H,6-9,13H2,1H3
• InChIKey: CNANGROEDVCAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methylphenyl)pyrrolidin-3-yl]methanamine
• IUPAC Traditional name: [1-(4-methylphenyl)pyrrolidin-3-yl]methanamine
• Synonyms: [1-(4-Methylphenyl)-3-pyrrolidinyl]methanamine; 1-[1-(4-methylphenyl)-3-pyrrolidinyl]methanamine

Database IDs

• CAS Number: 1017428-21-5
• MDL Number: MFCD09929585
• PubChem SID: 162102407
• PubChem CID: 24275289

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

Physical Property

• Partition Coefficient: 1.58

Product Information

• Purity: 95+%