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

C14H15N3O3 — CID 62867874

IUPAC1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2N)c(C)c1
InChIInChI=1S/C14H15N3O3/c1-9-7-11(20-2)4-6-13(9)16-14-5-3-10(17(18)19)8-12(14)15/h3-8,16H,15H2,1-2H3
InChIKeyYQHGZKHYLMKDOE-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.24
Rot. Bonds4

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

1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 62867874) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID62867874
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1ccc(Nc2ccc([N+](=O)[O-])cc2N)c(C)c1
InChIInChI=1S/C14H15N3O3/c1-9-7-11(20-2)4-6-13(9)16-14-5-3-10(17(18)19)8-12(14)15/h3-8,16H,15H2,1-2H3
InChIKeyYQHGZKHYLMKDOE-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

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
4-fluoro-1-N-(4-methoxy-2-methylphenyl)benzene-1,2-diamine
CID 62868013
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-(4-methoxy-2-methylphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 17381058
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
4-fluoro-1-N-(4-methoxy-2-methylphenyl)-5-methylbenzene-1,2-diamine
CID 103590332
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 161454492
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine (CID 62867874) is 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine is COc1ccc(Nc2ccc([N+](=O)[O-])cc2N)c(C)c1.
What is the InChIKey of 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is YQHGZKHYLMKDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-9-7-11(20-2)4-6-13(9)16-14-5-3-10(17(18)19)8-12(14)15/h3-8,16H,15H2,1-2H3.
What are the key properties of 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-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 1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62867874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).