3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline

C17H18Cl2N2O — CID 110506541

IUPAC3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C/c2ccc(OC(C)C)c(Cl)c2)cc1Cl
InChIInChI=1S/C17H18Cl2N2O/c1-11(2)22-17-7-5-13(8-16(17)19)10-20-21-14-6-4-12(3)15(18)9-14/h4-11,21H,1-3H3/b20-10+
InChIKeyFBKVRCUIBWAUPX-KEBDBYFISA-N
MW337.25 g/mol
LogP5.54
Rot. Bonds5

About 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline

3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline (PubChem CID 110506541) has the molecular formula C17H18Cl2N2O and a molecular weight of 337.25 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline
PubChem CID110506541
Molecular FormulaC17H18Cl2N2O
Molecular Weight337.25 g/mol
Exact Mass336.08
IUPAC Name3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C/c2ccc(OC(C)C)c(Cl)c2)cc1Cl
InChIInChI=1S/C17H18Cl2N2O/c1-11(2)22-17-7-5-13(8-16(17)19)10-20-21-14-6-4-12(3)15(18)9-14/h4-11,21H,1-3H3/b20-10+
InChIKeyFBKVRCUIBWAUPX-KEBDBYFISA-N
XLogP5.54
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.25
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110842502
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110538141
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841310
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110532452
4-chloro-N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110506176
2-chloro-4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-6-methoxyphenol
CID 136704824
(2R)-2-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N,N-dimethylpropanamide
CID 9069238
4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135676115
4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3407751
1-[(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-3-ethylthiourea
CID 3910074
N-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-chloro-4-methylaniline
CID 110506495
2-chloro-4-[(E)-[(3-chloro-4-methoxyphenyl)hydrazinylidene]methyl]phenol
CID 136712103

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline?
The IUPAC name of 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline (CID 110506541) is 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline.
What is the SMILES notation for 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline?
The canonical SMILES for 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline is Cc1ccc(N/N=C/c2ccc(OC(C)C)c(Cl)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline?
The InChIKey is FBKVRCUIBWAUPX-KEBDBYFISA-N. The full InChI is InChI=1S/C17H18Cl2N2O/c1-11(2)22-17-7-5-13(8-16(17)19)10-20-21-14-6-4-12(3)15(18)9-14/h4-11,21H,1-3H3/b20-10+.
What are the key properties of 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline?
3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline has a molecular weight of 337.25 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methylaniline is sourced from PubChem (CID 110506541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).