2-(piperidin-1-yl)butan-1-amine

• ChemBase ID: 33568
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(C(CN)CC)CCCCC1
• Canonical SMILES: CCC(N1CCCCC1)CN
• InChI: InChI=1S/C9H20N2/c1-2-9(8-10)11-6-4-3-5-7-11/h9H,2-8,10H2,1H3
• InChIKey: GAESVMYMWLXWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)butan-1-amine
• IUPAC Traditional name: 2-(piperidin-1-yl)butan-1-amine
• Synonyms: 2-(1-piperidinyl)-1-butanamine; 2-Piperidin-1-ylbutan-1-amine

Database IDs

• CAS Number: 857243-06-2
• MDL Number: MFCD09737876
• PubChem SID: 160996875
• PubChem CID: 16791084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6910374
• LogD (pH = 7.4): -1.5443721
• Log P: 1.1826493
• Molar Refractivity: 49.0227 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false