3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline

C15H16N2O4 — CID 80530893

IUPAC3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc(CNc2cc(OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O4/c1-20-14-5-3-11(4-6-14)10-16-12-7-13(17(18)19)9-15(8-12)21-2/h3-9,16H,10H2,1-2H3
InChIKeyZKUBRRDXCVLWMS-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.22
Rot. Bonds6

About 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline

3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline (PubChem CID 80530893) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
PubChem CID80530893
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
SMILESCOc1ccc(CNc2cc(OC)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H16N2O4/c1-20-14-5-3-11(4-6-14)10-16-12-7-13(17(18)19)9-15(8-12)21-2/h3-9,16H,10H2,1-2H3
InChIKeyZKUBRRDXCVLWMS-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
3-methoxy-N-[(5-methylfuran-2-yl)methyl]-5-nitroaniline
CID 80723923
N-[(2,5-difluorophenyl)methyl]-3-methoxy-5-nitroaniline
CID 80731817
N-[(3-methoxy-5-nitrophenyl)methyl]-3,4-dimethylaniline
CID 81145275
3-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 82873295
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
4-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-3-methylaniline
CID 81144956
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline?
The IUPAC name of 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline (CID 80530893) is 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline is COc1ccc(CNc2cc(OC)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline?
The InChIKey is ZKUBRRDXCVLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-14-5-3-11(4-6-14)10-16-12-7-13(17(18)19)9-15(8-12)21-2/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline?
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline 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-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 80530893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).