4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline

C17H18ClN3O4 — CID 50887152

IUPAC4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
SMILESCCOc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C17H18ClN3O4/c1-3-24-16-10-12(9-15(21(22)23)17(16)25-4-2)11-19-20-14-7-5-13(18)6-8-14/h5-11,20H,3-4H2,1-2H3
InChIKeyIICANQPRLDTEDY-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.49
Rot. Bonds8

About 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline

4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline (PubChem CID 50887152) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
PubChem CID50887152
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
SMILESCCOc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCC
InChIInChI=1S/C17H18ClN3O4/c1-3-24-16-10-12(9-15(21(22)23)17(16)25-4-2)11-19-20-14-7-5-13(18)6-8-14/h5-11,20H,3-4H2,1-2H3
InChIKeyIICANQPRLDTEDY-UHFFFAOYSA-N
XLogP4.49
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.49
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-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
4-chloro-N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]aniline
CID 110506062
2-ethoxy-6-nitro-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 135891680
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]methanamine
CID 110507305
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 135643459
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
2-[(2Z)-2-[(3,4-diethoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136787031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline (CID 50887152) is 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline is CCOc1cc(C=NNc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCC.
What is the InChIKey of 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline?
The InChIKey is IICANQPRLDTEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-3-24-16-10-12(9-15(21(22)23)17(16)25-4-2)11-19-20-14-7-5-13(18)6-8-14/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline?
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline has a molecular weight of 363.80 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 50887152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).