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

• ChemBase ID: 30619
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(Cc2ccc(cc2)CN)CCCC1
• Canonical SMILES: NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C12H18N2/c13-9-11-3-5-12(6-4-11)10-14-7-1-2-8-14/h3-6H,1-2,7-10,13H2
• InChIKey: XSJFYCYUKSAOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
• IUPAC Traditional name: [4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
• Synonyms: 4-(pyrrolidin-1-ylmethyl)benzylamine; 1-[4-(pyrrolidin-1-ylmethyl)phenyl]methanamine; 4-Pyrrolidin-1-ylmethyl-benzylamine; 4-(Pyrrolidin-1-ylmethyl)benzylamine 97%

Database IDs

• CAS Number: 91271-79-3
• MDL Number: MFCD07329913
• PubChem SID: 160993926
• PubChem CID: 4962854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8842583
• LogD (pH = 7.4): -2.5548537
• 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

• Melting Point: 16 - 18°C
• Boiling Point: 120-125°C/0.5mm
• Hydrophobicity(logP): 1.562

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%