N-ethylcycloheptanamine

• ChemBase ID: 24313
• Molecular Formular: C9H19N
• Molecular Mass: 141.25386
• Monoisotopic Mass: 141.15174961
• SMILES: N(C1CCCCCC1)CC
• Canonical SMILES: CCNC1CCCCCC1
• InChI: InChI=1S/C9H19N/c1-2-10-9-7-5-3-4-6-8-9/h9-10H,2-8H2,1H3
• InChIKey: VFPQRGMSTSEZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylcycloheptanamine
• IUPAC Traditional name: N-ethylcycloheptanamine
• Synonyms: N-Ethylcycloheptanamine; N-Cycloheptyl-N-ethylamine; N-ethylcycloheptanamine

Database IDs

• CAS Number: 45806-60-8
• MDL Number: MFCD08691721
• PubChem SID: 160987620
• PubChem CID: 13112620

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83078396
• LogD (pH = 7.4): -0.62026435
• Log P: 2.4077687
• Molar Refractivity: 45.0572 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H19N

DETAILS

Sigma Aldrich - CBR00395

Other Notes
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Legal Information
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