4-(aminomethyl)-N,N,1-trimethylpiperidin-4-amine

• ChemBase ID: 30863
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: C1(CCN(CC1)C)(N(C)C)CN
• Canonical SMILES: NCC1(CCN(CC1)C)N(C)C
• InChI: InChI=1S/C9H21N3/c1-11(2)9(8-10)4-6-12(3)7-5-9/h4-8,10H2,1-3H3
• InChIKey: YLOZCKVJAIJJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N,1-trimethylpiperidin-4-amine
• IUPAC Traditional name: 4-(aminomethyl)-N,N,1-trimethylpiperidin-4-amine
• Synonyms: 4-(aminomethyl)-N,N,1-trimethylpiperidin-4-amine; (4-Aminomethyl-1-methyl-piperidin-4-yl)-dimethyl-amine

Database IDs

• CAS Number: 876717-12-3
• MDL Number: MFCD05201717
• PubChem SID: 160994170
• PubChem CID: 6484201

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.954135
• LogD (pH = 7.4): -4.625096
• Log P: -0.6562395
• Molar Refractivity: 53.2786 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false