[4-methyl-2-(pyrrolidin-1-yl)phenyl]methanamine

• ChemBase ID: 236701
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCCC2)c(ccc(c1)C)CN
• Canonical SMILES: NCc1ccc(cc1N1CCCC1)C
• InChI: InChI=1S/C12H18N2/c1-10-4-5-11(9-13)12(8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7,9,13H2,1H3
• InChIKey: ZGDWZVJGBUZLEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(pyrrolidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(pyrrolidin-1-yl)phenyl]methanamine
• Synonyms: [4-methyl-2-(pyrrolidin-1-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD16704798
• PubChem SID: 164292611
• PubChem CID: 62308269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.81011665
• LogD (pH = 7.4): 0.42545378
• Log P: 2.126277
• Molar Refractivity: 61.5422 cm^3
• Polarizability: 23.266636 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%