4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline

C14H16ClN3 — CID 5007721

IUPAC4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccc(Cl)cc1C)c1cccn1C
InChIInChI=1S/C14H16ClN3/c1-10-9-12(15)6-7-13(10)17-16-11(2)14-5-4-8-18(14)3/h4-9,17H,1-3H3
InChIKeyCDSXBMSBHAJJPE-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.82
Rot. Bonds3

About 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline

4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline (PubChem CID 5007721) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline
PubChem CID5007721
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccc(Cl)cc1C)c1cccn1C
InChIInChI=1S/C14H16ClN3/c1-10-9-12(15)6-7-13(10)17-16-11(2)14-5-4-8-18(14)3/h4-9,17H,1-3H3
InChIKeyCDSXBMSBHAJJPE-UHFFFAOYSA-N
XLogP3.82
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methyl-N-[(E)-1-(1-methylpyrrol-2-yl)ethylideneamino]aniline
CID 7066785
4-chloro-N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-methylaniline
CID 6278168
N-(4-chloro-2-methylanilino)-3,3-dimethyl-2-oxobutanimidoyl cyanide
CID 23275175
N-(2,4-dichlorophenyl)ethanehydrazonoyl chloride
CID 72815031
N-(4-chloro-2-methylphenyl)-N'-(propan-2-ylideneamino)oxamide
CID 3593007
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-2-methylaniline
CID 9014574
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2629236
1-(4-chloro-2-methylphenyl)-3-prop-1-en-2-ylurea
CID 108910302
2-[(5-chloro-2-methylphenyl)hydrazinylidene]propanoic acid
CID 129244111
N-(4-chloro-2-methylphenyl)-2,6-dimethylaniline
CID 57056849
N-(2-bromo-5-chloro-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 104724216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline (CID 5007721) is 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline is CC(=NNc1ccc(Cl)cc1C)c1cccn1C.
What is the InChIKey of 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline?
The InChIKey is CDSXBMSBHAJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-10-9-12(15)6-7-13(10)17-16-11(2)14-5-4-8-18(14)3/h4-9,17H,1-3H3.
What are the key properties of 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline?
4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline has a molecular weight of 261.76 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[1-(1-methylpyrrol-2-yl)ethylideneamino]aniline is sourced from PubChem (CID 5007721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).