1-[4-(aminomethyl)piperidin-1-yl]prop-2-en-1-one hydrochloride

• ChemBase ID: 244525
• Molecular Formular: C9H17ClN2O
• Molecular Mass: 204.69708
• Monoisotopic Mass: 204.10294085
• SMILES: N1(C(=O)C=C)CCC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(CC1)C(=O)C=C.Cl
• InChI: InChI=1S/C9H16N2O.ClH/c1-2-9(12)11-5-3-8(7-10)4-6-11;/h2,8H,1,3-7,10H2;1H
• InChIKey: JKYWTIXBVIAXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)piperidin-1-yl]prop-2-en-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(aminomethyl)piperidin-1-yl]prop-2-en-1-one hydrochloride
• Synonyms: 1-[4-(aminomethyl)piperidin-1-yl]prop-2-en-1-one hydrochloride

Database IDs

• MDL Number: MFCD22741210
• PubChem SID: 164300435
• PubChem CID: 71757530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.170551
• LogD (pH = 7.4): -2.557943
• Log P: -0.15486464
• Molar Refractivity: 49.1068 cm^3
• Polarizability: 19.069967 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%