N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine

C26H26N6O6 — CID 161454492

IUPACN-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
SMILESCOc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1.COc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/2C13H13N3O3/c2*1-9-7-10(19-2)3-4-11(9)15-12-5-6-14-8-13(12)16(17)18/h2*3-8H,1-2H3,(H,14,15)
InChIKeyWAYYBAOIBBNVHD-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.10
Rot. Bonds8

About N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine

N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine (PubChem CID 161454492) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
PubChem CID161454492
Molecular FormulaC26H26N6O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC NameN-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
SMILESCOc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1.COc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/2C13H13N3O3/c2*1-9-7-10(19-2)3-4-11(9)15-12-5-6-14-8-13(12)16(17)18/h2*3-8H,1-2H3,(H,14,15)
InChIKeyWAYYBAOIBBNVHD-UHFFFAOYSA-N
XLogP6.10
TPSA154.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
3-chloro-N-(5-methoxy-2-nitrophenyl)pyridin-4-amine
CID 169316055
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
N-(2-fluoro-4-iodophenyl)-3-nitropyridin-4-amine
CID 69022484
N-(4-chloro-2-methylphenyl)-4-methoxy-2-methylaniline
CID 139611066
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
N-(4-methoxy-2-nitrophenyl)-2,7-dimethyl-1,8-naphthyridin-4-amine
CID 19258582

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine?
The IUPAC name of N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine (CID 161454492) is N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine is COc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1.COc1ccc(Nc2ccncc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine?
The InChIKey is WAYYBAOIBBNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H13N3O3/c2*1-9-7-10(19-2)3-4-11(9)15-12-5-6-14-8-13(12)16(17)18/h2*3-8H,1-2H3,(H,14,15).
What are the key properties of N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine?
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine has a molecular weight of 518.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine is sourced from PubChem (CID 161454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).