W0S
- Molecular formula
- C10 H15 N O3
- Molecular weight (g/mol)
- 197.23
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 1-(3,4,5-trimethoxyphenyl)methanamine
- SMILES
- COc1cc(cc(c1OC)OC)CN
- Isomeric SMILES
- COc1cc(cc(c1OC)OC)CN
- InChI
- InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
- InChIKey
- YUPUSBMJCFBHAP-UHFFFAOYSA-N
- CAS
- 18638-99-8
Chemical & physical properties
- HBA
- 4
- HBD
- 1
- TPSA (Ų)
- 53.71
- cLogP
- 1.17
- Chiral atoms
- 0
- Molar refractivity
- 53.99
- Rings
- 1
- Aromatic rings
- 1
- Fraction Csp³
- 0.4
- Formal charge
- 0
Calculated properties
QED0.787
NPScore0.022373395
SAScore7.337824777