[4-(propan-2-yloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 32180
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: O(c1ccc(cc1)CN)C(C)C.Cl
• Canonical SMILES: NCc1ccc(cc1)OC(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(2)12-10-5-3-9(7-11)4-6-10;/h3-6,8H,7,11H2,1-2H3;1H
• InChIKey: SPJGJFSVQLJRFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propan-2-yloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: (4-isopropoxyphenyl)methanamine hydrochloride
• Synonyms: (4-Isopropoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11226478
• PubChem SID: 160995487
• PubChem CID: 25049763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2734208
• LogD (pH = 7.4): -0.33621806
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912554 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: HCl