3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline

C15H16N2O4 — CID 28575174

IUPAC3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-7-6-12(9-15(14)21-2)16-10-11-4-3-5-13(8-11)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyIMQPVTYDLWMIKG-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.22
Rot. Bonds6

About 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline

3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 28575174) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
PubChem CID28575174
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-7-6-12(9-15(14)21-2)16-10-11-4-3-5-13(8-11)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyIMQPVTYDLWMIKG-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline 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

[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3-methylsulfonyl-4-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 133405077
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
[3-[(3-nitrophenyl)methylamino]phenyl]urea
CID 43744457
3-bromo-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 115650290
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
2-methoxy-6-[(3-nitroanilino)methyl]phenol
CID 5140432

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline (CID 28575174) is 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline is COc1ccc(NCc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is IMQPVTYDLWMIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-7-6-12(9-15(14)21-2)16-10-11-4-3-5-13(8-11)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline?
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline has a molecular weight of 288.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28575174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).