N-(2-aminoethyl)-N,1-dimethylpiperidin-4-amine

• ChemBase ID: 30818
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCC(CC1)N(CCN)C)C
• Canonical SMILES: NCCN(C1CCN(CC1)C)C
• InChI: InChI=1S/C9H21N3/c1-11-6-3-9(4-7-11)12(2)8-5-10/h9H,3-8,10H2,1-2H3
• InChIKey: SBWIQUHNQMPHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N,1-dimethylpiperidin-4-amine
• IUPAC Traditional name: N-(2-aminoethyl)-N,1-dimethylpiperidin-4-amine
• Synonyms: N*1*-Methyl-N*1*-(1-methyl-piperidin-4-yl)-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD06446847
• PubChem SID: 160994125
• PubChem CID: 7138283

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.7871957
• LogD (pH = 7.4): -4.319582
• Log P: -0.5800082
• Molar Refractivity: 53.389 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false