2-methyl-5-(pyrrolidin-1-ylmethyl)aniline

• ChemBase ID: 240688
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2cc(c(cc2)C)N)CCCC1
• Canonical SMILES: Cc1ccc(cc1N)CN1CCCC1
• InChI: InChI=1S/C12H18N2/c1-10-4-5-11(8-12(10)13)9-14-6-2-3-7-14/h4-5,8H,2-3,6-7,9,13H2,1H3
• InChIKey: QKXXPDZHWSZSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(pyrrolidin-1-ylmethyl)aniline
• IUPAC Traditional name: 2-methyl-5-(pyrrolidin-1-ylmethyl)aniline
• Synonyms: 2-methyl-5-(pyrrolidin-1-ylmethyl)aniline

Database IDs

• MDL Number: MFCD10021454
• PubChem SID: 164296598
• PubChem CID: 28596824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3830125
• LogD (pH = 7.4): -0.097776614
• Log P: 2.0049355
• Molar Refractivity: 61.8833 cm^3
• Polarizability: 23.268175 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%