4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline

C21H21N3O4 — CID 71480758

IUPAC4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
SMILESCOc1cc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C21H21N3O4/c1-27-19-11-14(5-9-17(19)22)21(13-3-7-16(8-4-13)24(25)26)15-6-10-18(23)20(12-15)28-2/h3-12,21H,22-23H2,1-2H3
InChIKeyGXQYAMBGDXQYCY-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.96
Rot. Bonds6

About 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline

4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline (PubChem CID 71480758) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
PubChem CID71480758
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline
SMILESCOc1cc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(N)c(OC)c2)ccc1N
InChIInChI=1S/C21H21N3O4/c1-27-19-11-14(5-9-17(19)22)21(13-3-7-16(8-4-13)24(25)26)15-6-10-18(23)20(12-15)28-2/h3-12,21H,22-23H2,1-2H3
InChIKeyGXQYAMBGDXQYCY-UHFFFAOYSA-N
XLogP3.96
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
aniline;2-methoxy-4-nitroaniline
CID 154966148
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
2,5-dimethoxybenzene-1,4-diamine;ethane;4-methylaniline;4-nitroaniline
CID 169183184
4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
CID 156810686
2-[(1-hydroxy-4,8-dimethoxynaphthalen-2-yl)-(4-nitrophenyl)methyl]-4,8-dimethoxynaphthalen-1-ol
CID 10721199
ethyl 2-(4-nitrophenyl)-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoate
CID 42656821
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
1-(2-amino-5-nitrophenoxy)ethanol
CID 70496099
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
4-[1-chloro-2-(4-nitrophenyl)ethyl]-2-fluoro-1-methoxybenzene
CID 63017008

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline?
The IUPAC name of 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline (CID 71480758) is 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline?
The canonical SMILES for 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline is COc1cc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(N)c(OC)c2)ccc1N.
What is the InChIKey of 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline?
The InChIKey is GXQYAMBGDXQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-19-11-14(5-9-17(19)22)21(13-3-7-16(8-4-13)24(25)26)15-6-10-18(23)20(12-15)28-2/h3-12,21H,22-23H2,1-2H3.
What are the key properties of 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline?
4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline has a molecular weight of 379.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-3-methoxyphenyl)-(4-nitrophenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 71480758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).