4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol

C17H20N2O5 — CID 68917842

IUPAC4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
SMILESCOc1ccc(CCNCc2ccc(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H20N2O5/c1-23-16-6-4-12(10-17(16)24-2)7-8-18-11-13-3-5-15(20)14(9-13)19(21)22/h3-6,9-10,18,20H,7-8,11H2,1-2H3
InChIKeyCTYHEMUDNVKHGS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.65
Rot. Bonds8

About 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol

4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol (PubChem CID 68917842) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
PubChem CID68917842
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol
SMILESCOc1ccc(CCNCc2ccc(O)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H20N2O5/c1-23-16-6-4-12(10-17(16)24-2)7-8-18-11-13-3-5-15(20)14(9-13)19(21)22/h3-6,9-10,18,20H,7-8,11H2,1-2H3
InChIKeyCTYHEMUDNVKHGS-UHFFFAOYSA-N
XLogP2.65
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
CID 4789406
2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2054432
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol?
The IUPAC name of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol (CID 68917842) is 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol.
What is the SMILES notation for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol?
The canonical SMILES for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol is COc1ccc(CCNCc2ccc(O)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol?
The InChIKey is CTYHEMUDNVKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-23-16-6-4-12(10-17(16)24-2)7-8-18-11-13-3-5-15(20)14(9-13)19(21)22/h3-6,9-10,18,20H,7-8,11H2,1-2H3.
What are the key properties of 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol?
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol has a molecular weight of 332.36 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2-nitrophenol is sourced from PubChem (CID 68917842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).