(2E)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol

• ChemBase ID: 130682
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: CNCC/C=C/1\c2ccccc2CC(c2c1cccc2)O
• Canonical SMILES: CNCC/C=C/1\c2ccccc2CC(c2c1cccc2)O
• InChI: InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11+
• InChIKey: VAGXZGJKNUNLHK-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol
• IUPAC Traditional name: (2E)-2-[3-(methylamino)propylidene]tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-ol
• Synonyms: (±)-E-3-(10-Hydroxy-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-1-propanamine; (±)-E-10-Hydroxynortriptyline metabolite maleate salt; (±)-E-10-羟基去甲替林代谢物 马来酸盐

Database IDs

• CAS Number: 37439-89-7
• MDL Number: MFCD00069314
• PubChem SID: 162224960
• PubChem CID: 6440567

CALCULATED PROPERTIES

• Acid pKa: 14.257345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.038330104
• LogD (pH = 7.4): 0.34782842
• Log P: 3.1956758
• Molar Refractivity: 97.728 cm^3
• Polarizability: 34.036633 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter