3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline

C15H16N2O4 — CID 783946

IUPAC3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-8-7-12(9-15(14)21-2)16-10-11-5-3-4-6-13(11)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyCBZWVALEYKDIKA-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.22
Rot. Bonds6

About 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline

3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 783946) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline
PubChem CID783946
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O4/c1-20-14-8-7-12(9-15(14)21-2)16-10-11-5-3-4-6-13(11)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyCBZWVALEYKDIKA-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'}

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Related Compounds

4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712
1-(3,4-Dimethoxyphenyl)-3-m-tolylpiperidin-4-amine
CID 11617492
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
CID 24798721
(3,5-Dimethylphenyl)[(6-nitro-1,3-benzodioxol-5-yl)methyl]amine
CID 871264
1-(2-Fluorophenyl)-4-{2-nitro-4,5-dimethoxybenzyl}piperazine
CID 1240297
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 1297050
N-(3,4-dimethoxyphenyl)-2-nitrobenzamide
CID 2062236
N-benzhydryl-4,5-dimethoxy-2-methylaniline
CID 2490040
(4,5-Dimethoxy-2-nitro-benzyl)-phenyl-amine
CID 17367811
1-[4-methoxy-3-(4-methylpentoxy)phenyl]-3-[(1S)-1-(2-nitrophenyl)ethyl]urea
CID 71450412
(3S)-3-[(R)-(2-methoxy-4-nitrophenoxy)-phenylmethyl]pyrrolidine
CID 71562712

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline (CID 783946) is 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline is COc1ccc(NCc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is CBZWVALEYKDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-8-7-12(9-15(14)21-2)16-10-11-5-3-4-6-13(11)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[(2-nitrophenyl)methyl]aniline?
3,4-dimethoxy-N-[(2-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-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 783946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).