1-(aminomethyl)-N,N-dimethylcycloheptan-1-amine

• ChemBase ID: 33046
• Molecular Formular: C10H22N2
• Molecular Mass: 170.29508
• Monoisotopic Mass: 170.17829871
• SMILES: C1(N(C)C)(CN)CCCCCC1
• Canonical SMILES: NCC1(CCCCCC1)N(C)C
• InChI: InChI=1S/C10H22N2/c1-12(2)10(9-11)7-5-3-4-6-8-10/h3-9,11H2,1-2H3
• InChIKey: UTXQTTHRHVLYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-N,N-dimethylcycloheptan-1-amine
• IUPAC Traditional name: 1-(aminomethyl)-N,N-dimethylcycloheptan-1-amine
• Synonyms: 1-(aminomethyl)-N,N-dimethylcycloheptanamine; N-[1-(Aminomethyl)cycloheptyl]-N,N-dimethylamine

Database IDs

• CAS Number: 495078-29-0
• MDL Number: MFCD05201531
• PubChem SID: 160996353
• PubChem CID: 9167342

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3934107
• LogD (pH = 7.4): -1.2161868
• Log P: 1.5607935
• Molar Refractivity: 53.4427 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 29.26 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%