N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine

• ChemBase ID: 19054
• Molecular Formular: C10H23N3
• Molecular Mass: 185.30972
• Monoisotopic Mass: 185.18919775
• SMILES: N(C1CCNCC1)(CCN(C)C)C
• Canonical SMILES: CN(C1CCNCC1)CCN(C)C
• InChI: InChI=1S/C10H23N3/c1-12(2)8-9-13(3)10-4-6-11-7-5-10/h10-11H,4-9H2,1-3H3
• InChIKey: OJSYQVSXEGDEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine
• Synonyms: N,N,N'-trimethyl-N'-piperidin-4-ylethane-1,2-diamine; N,N,N'-Trimethyl-N'-piperidin-4-yl-ethane-1,2-diamine

Database IDs

• CAS Number: 889940-14-1
• MDL Number: MFCD08060067
• PubChem SID: 160982361
• PubChem CID: 551729

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.6316733
• LogD (pH = 7.4): -4.554184
• Log P: -0.14742783
• Molar Refractivity: 58.1636 cm^3
• Polarizability: 23.024387 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false