N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline

C17H19N3O4 — CID 110504876

IUPACN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-3-9-24-17-15(20(21)22)10-13(11-16(17)23-2)12-18-19-14-7-5-4-6-8-14/h4-8,10-12,19H,3,9H2,1-2H3/b18-12+
InChIKeyLELKLSIZROBAMR-LDADJPATSA-N
MW329.36 g/mol
LogP3.84
Rot. Bonds8

About N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline (PubChem CID 110504876) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
PubChem CID110504876
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O4/c1-3-9-24-17-15(20(21)22)10-13(11-16(17)23-2)12-18-19-14-7-5-4-6-8-14/h4-8,10-12,19H,3,9H2,1-2H3/b18-12+
InChIKeyLELKLSIZROBAMR-LDADJPATSA-N
XLogP3.84
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
N-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 110530952
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline (CID 110504876) is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline is CCCOc1c(OC)cc(/C=N/Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The InChIKey is LELKLSIZROBAMR-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-9-24-17-15(20(21)22)10-13(11-16(17)23-2)12-18-19-14-7-5-4-6-8-14/h4-8,10-12,19H,3,9H2,1-2H3/b18-12+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline has a molecular weight of 329.36 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 110504876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).