N-ethylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine

• ChemBase ID: 235328
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C12C3C4C5C(C1CC5C2C4)C3NCC
• Canonical SMILES: CCNC1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C13H19N/c1-2-14-13-11-7-3-5-6-4-8(9(5)11)12(13)10(6)7/h5-14H,2-4H2,1H3
• InChIKey: SQYVCMYMLVDROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylpentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine
• IUPAC Traditional name: N-ethylpentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine
• Synonyms: N-ethylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-amine

Database IDs

• MDL Number: MFCD22196385
• PubChem SID: 164291238
• PubChem CID: 71755487

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0127778
• LogD (pH = 7.4): -1.8464102
• Log P: 1.2266506
• Molar Refractivity: 55.6792 cm^3
• Polarizability: 22.567451 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%