[1-(phenoxymethyl)cyclopropyl]methanamine

• ChemBase ID: 144077
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1ccc(cc1)OCC1(CC1)CN
• Canonical SMILES: NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C11H15NO/c12-8-11(6-7-11)9-13-10-4-2-1-3-5-10/h1-5H,6-9,12H2
• InChIKey: PQUPHTVFWGNPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(phenoxymethyl)cyclopropyl]methanamine
• IUPAC Traditional name: [1-(phenoxymethyl)cyclopropyl]methanamine
• Synonyms: 1-[1-(Phenoxymethyl)cyclopropyl]methanamine; 1-[1-(phenoxymethyl)cyclopropyl]methanamine

Database IDs

• CAS Number: 959240-02-9
• MDL Number: MFCD09864495
• PubChem SID: 162238294
• PubChem CID: 28064583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4136524
• LogD (pH = 7.4): -0.58757883
• Log P: 1.5864997
• Molar Refractivity: 52.2935 cm^3
• Polarizability: 21.025404 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H15NO

DETAILS

Sigma Aldrich - CBR00300

Other Notes
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Legal Information
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