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

C17H18ClN3O3 — CID 110506546

IUPAC3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-3-8-24-17-7-5-13(9-16(17)21(22)23)11-19-20-14-6-4-12(2)15(18)10-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+
InChIKeyHIQAUJUQSPNKDW-YBFXNURJSA-N
MW347.80 g/mol
LogP4.79
Rot. Bonds7

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

3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline (PubChem CID 110506546) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
PubChem CID110506546
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O3/c1-3-8-24-17-7-5-13(9-16(17)21(22)23)11-19-20-14-6-4-12(2)15(18)10-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+
InChIKeyHIQAUJUQSPNKDW-YBFXNURJSA-N
XLogP4.79
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methylaniline
CID 18269387
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-nitrophenol
CID 136704830
3-chloro-N-[(E)-(2,4-diethoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506565
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
CID 110506495
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135622238
3-chloro-N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110505397
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
N-[(E)-(4-methoxy-3-propoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506441
3-nitro-4-propoxybenzaldehyde
CID 28690176

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline (CID 110506546) is 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline is CCCOc1ccc(/C=N/Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline?
The InChIKey is HIQAUJUQSPNKDW-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-3-8-24-17-7-5-13(9-16(17)21(22)23)11-19-20-14-6-4-12(2)15(18)10-14/h4-7,9-11,20H,3,8H2,1-2H3/b19-11+.
What are the key properties of 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline?
3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline has a molecular weight of 347.80 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 110506546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).