3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine

C14H15N3O3 — CID 80802218

IUPAC3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCOc1ccc(Nc2cccc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H15N3O3/c1-9-8-10(6-7-13(9)20-2)16-12-5-3-4-11(15)14(12)17(18)19/h3-8,16H,15H2,1-2H3
InChIKeyJOCUDWCUPPGGDF-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.24
Rot. Bonds4

About 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine

3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80802218) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80802218
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCOc1ccc(Nc2cccc(N)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H15N3O3/c1-9-8-10(6-7-13(9)20-2)16-12-5-3-4-11(15)14(12)17(18)19/h3-8,16H,15H2,1-2H3
InChIKeyJOCUDWCUPPGGDF-UHFFFAOYSA-N
XLogP3.24
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 107623575
N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
3-chloro-2-N-(4-methoxy-3-methylphenyl)benzene-1,2-diamine
CID 54964711
3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
CID 80728847
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
6-chloro-N-(4-methoxy-3-methylphenyl)-5-nitropyrimidin-4-amine
CID 62100549
3-N-(4-methoxy-3-methylphenyl)-4-methylbenzene-1,3-diamine
CID 55091364

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine (CID 80802218) is 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine is COc1ccc(Nc2cccc(N)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is JOCUDWCUPPGGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-8-10(6-7-13(9)20-2)16-12-5-3-4-11(15)14(12)17(18)19/h3-8,16H,15H2,1-2H3.
What are the key properties of 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine?
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 273.29 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80802218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).