[3-(pyrrolidin-1-ylmethyl)phenyl]methanamine

• ChemBase ID: 18027
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2cc(CN)ccc2)CCCC1
• Canonical SMILES: NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C12H18N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,9-10,13H2
• InChIKey: RTUWXPVILJUANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrrolidin-1-ylmethyl)phenyl]methanamine
• Synonyms: 3-Pyrrolidin-1-ylmethyl-benzylamine; [3-(1-pyrrolidinylmethyl)phenyl]methanamine; 1-[3-(pyrrolidin-1-ylmethyl)phenyl]methanamine

Database IDs

• CAS Number: 91271-78-2
• MDL Number: MFCD06408780
• PubChem SID: 160981334
• PubChem CID: 4712478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8372645
• LogD (pH = 7.4): -2.4141347
• Log P: 1.4462085
• Molar Refractivity: 60.6151 cm^3
• Polarizability: 23.748205 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%