4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol

C19H24N2O6 — CID 1379226

IUPAC4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1ccc(CCN(C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H24N2O6/c1-20(8-7-13-5-6-16(25-2)17(10-13)26-3)12-14-9-15(21(23)24)19(22)18(11-14)27-4/h5-6,9-11,22H,7-8,12H2,1-4H3
InChIKeyCEOFMFCLPKGODH-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.00
Rot. Bonds9

About 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol

4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol (PubChem CID 1379226) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol
PubChem CID1379226
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol
SMILESCOc1ccc(CCN(C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C19H24N2O6/c1-20(8-7-13-5-6-16(25-2)17(10-13)26-3)12-14-9-15(21(23)24)19(22)18(11-14)27-4/h5-6,9-11,22H,7-8,12H2,1-4H3
InChIKeyCEOFMFCLPKGODH-UHFFFAOYSA-N
XLogP3.00
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol (CID 1379226) is 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol is COc1ccc(CCN(C)Cc2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol?
The InChIKey is CEOFMFCLPKGODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-20(8-7-13-5-6-16(25-2)17(10-13)26-3)12-14-9-15(21(23)24)19(22)18(11-14)27-4/h5-6,9-11,22H,7-8,12H2,1-4H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol?
4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol has a molecular weight of 376.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 1379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).