3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline

C17H19ClN2O2 — CID 110505389

IUPAC3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1ccccc1/C=N/Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-10-22-16-7-5-4-6-13(16)12-19-20-14-8-9-17(21-2)15(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3/b19-12+
InChIKeyWLGCIMWNDXNLEM-XDHOZWIPSA-N
MW318.80 g/mol
LogP4.58
Rot. Bonds7

About 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline

3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline (PubChem CID 110505389) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
PubChem CID110505389
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline
SMILESCCCOc1ccccc1/C=N/Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C17H19ClN2O2/c1-3-10-22-16-7-5-4-6-13(16)12-19-20-14-8-9-17(21-2)15(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3/b19-12+
InChIKeyWLGCIMWNDXNLEM-XDHOZWIPSA-N
XLogP4.58
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-[(E)-(2-methylphenyl)methylideneamino]aniline
CID 110505388
3,4-dichloro-N-[(Z)-(2-methoxyphenyl)methylideneamino]aniline
CID 7979466
3-chloro-N-[(E)-(3-chloro-4-nonoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505261
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propoxyphenyl)methylideneamino]methanamine
CID 92658395
N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504984
N-(3-chloro-4-methoxyphenyl)-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94833531
3-chloro-N-[(2-ethoxyphenyl)methylideneamino]aniline
CID 78597618
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110337885
4-chloro-N-[(Z)-(2-ethoxyphenyl)methylideneamino]aniline
CID 7992354
4-fluoro-N-[(E)-(3-methoxy-2-propoxyphenyl)methylideneamino]aniline
CID 110506232
3-chloro-4-methoxy-N-[(E)-(1-methylindol-3-yl)methylideneamino]aniline
CID 110505378

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline (CID 110505389) is 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline is CCCOc1ccccc1/C=N/Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline?
The InChIKey is WLGCIMWNDXNLEM-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-3-10-22-16-7-5-4-6-13(16)12-19-20-14-8-9-17(21-2)15(18)11-14/h4-9,11-12,20H,3,10H2,1-2H3/b19-12+.
What are the key properties of 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline?
3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline has a molecular weight of 318.80 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(E)-(2-propoxyphenyl)methylideneamino]aniline is sourced from PubChem (CID 110505389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).