N-[(pyridin-4-yl)methyl]cyclopropanamine

• ChemBase ID: 13427
• Molecular Formular: C9H12N2
• Molecular Mass: 148.20498
• Monoisotopic Mass: 148.10004839
• SMILES: c1nccc(c1)CNC1CC1
• Canonical SMILES: N(C1CC1)Cc1ccncc1
• InChI: InChI=1S/C9H12N2/c1-2-9(1)11-7-8-3-5-10-6-4-8/h3-6,9,11H,1-2,7H2
• InChIKey: FKVLLYTWAGEYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(pyridin-4-yl)methyl]cyclopropanamine; N-(pyridin-4-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)cyclopropanamine
• Synonyms: N-(pyridin-4-ylmethyl)cyclopropanamine; Cyclopropyl-pyridin-4-ylmethyl-amine; N-(4-pyridinylmethyl)cyclopropanamine

Database IDs

• CAS Number: 193153-60-5
• MDL Number: MFCD03821870
• PubChem SID: 160976734
• PubChem CID: 1080492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3026264
• LogD (pH = 7.4): -0.9080896
• Log P: 0.7794868
• Molar Refractivity: 44.3603 cm^3
• Polarizability: 17.603481 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%