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

• ChemBase ID: 91181
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: N1(c2cccc(c2)CN)CCCC1
• Canonical SMILES: NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C11H16N2/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h3-5,8H,1-2,6-7,9,12H2
• InChIKey: BXTWTBYGOKOWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-1-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(pyrrolidin-1-yl)phenyl]methanamine
• Synonyms: (3-pyrrolidin-1-ylphenyl)methylamine; (3-Pyrrolidin-1-ylphenyl)methylamine; 3-(Pyrrolidin-1-yl)benzylamine 90%

Database IDs

• CAS Number: 175696-70-5
• MDL Number: MFCD07772827
• PubChem SID: 162077885
• PubChem CID: 7162061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4301205
• LogD (pH = 7.4): -0.53648084
• Log P: 1.6128556
• Molar Refractivity: 56.501 cm^3
• Polarizability: 21.500282 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%