4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline

C16H17N3O3 — CID 100940371

IUPAC4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
SMILESCOc1ccc(NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O3/c1-22-16-7-5-14(6-8-16)18-10-9-17-12-13-3-2-4-15(11-13)19(20)21/h2-8,11-12,18H,9-10H2,1H3/b17-12+
InChIKeyFMRPQMSCDRFLBC-SFQUDFHCSA-N
MW299.33 g/mol
LogP3.13
Rot. Bonds7

About 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline

4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline (PubChem CID 100940371) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
PubChem CID100940371
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline
SMILESCOc1ccc(NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17N3O3/c1-22-16-7-5-14(6-8-16)18-10-9-17-12-13-3-2-4-15(11-13)19(20)21/h2-8,11-12,18H,9-10H2,1H3/b17-12+
InChIKeyFMRPQMSCDRFLBC-SFQUDFHCSA-N
XLogP3.13
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 774611
1-(3-nitrophenyl)-N-[8-[(3-nitrophenyl)methylideneamino]octyl]methanimine
CID 139068600
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
4-methoxy-N-[2-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4998778
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
2-(3-methoxyphenoxy)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
CID 19208624
4-methoxy-2-[(E)-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 135578609
1-(4-methoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033955
4-methoxy-2-[(E)-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]methyl]phenol
CID 135618942
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline?
The IUPAC name of 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline (CID 100940371) is 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline?
The canonical SMILES for 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline is COc1ccc(NCC/N=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline?
The InChIKey is FMRPQMSCDRFLBC-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-22-16-7-5-14(6-8-16)18-10-9-17-12-13-3-2-4-15(11-13)19(20)21/h2-8,11-12,18H,9-10H2,1H3/b17-12+.
What are the key properties of 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline?
4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline has a molecular weight of 299.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(3-nitrophenyl)methylideneamino]ethyl]aniline is sourced from PubChem (CID 100940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).