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

C17H18ClN3O4 — CID 110506116

IUPAC4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4/c1-3-8-25-17-15(21(22)23)9-12(10-16(17)24-2)11-19-20-14-6-4-13(18)5-7-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+
InChIKeyQWNUFIPLSSCHDF-YBFXNURJSA-N
MW363.80 g/mol
LogP4.49
Rot. Bonds8

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

4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline (PubChem CID 110506116) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
PubChem CID110506116
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1c(OC)cc(/C=N/Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O4/c1-3-8-25-17-15(21(22)23)9-12(10-16(17)24-2)11-19-20-14-6-4-13(18)5-7-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+
InChIKeyQWNUFIPLSSCHDF-YBFXNURJSA-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

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
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
1-(4-chlorophenyl)-3-[(Z)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]urea
CID 110532065
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
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
3-chloro-N-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]aniline
CID 110840308
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506393
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline (CID 110506116) is 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline is CCCOc1c(OC)cc(/C=N/Nc2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
The InChIKey is QWNUFIPLSSCHDF-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-3-8-25-17-15(21(22)23)9-12(10-16(17)24-2)11-19-20-14-6-4-13(18)5-7-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+.
What are the key properties of 4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline?
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)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-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 110506116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).