N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline

C12H16ClNO2 — CID 106437293

IUPACN-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NC/C(C)=C/Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO2/c1-9(7-13)8-14-11-5-4-10(15-2)6-12(11)16-3/h4-7,14H,8H2,1-3H3/b9-7+
InChIKeyZZLKSLJLXUHYIF-VQHVLOKHSA-N
MW241.72 g/mol
LogP3.26
Rot. Bonds5

About N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline

N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline (PubChem CID 106437293) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline
PubChem CID106437293
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC NameN-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NC/C(C)=C/Cl)c(OC)c1
InChIInChI=1S/C12H16ClNO2/c1-9(7-13)8-14-11-5-4-10(15-2)6-12(11)16-3/h4-7,14H,8H2,1-3H3/b9-7+
InChIKeyZZLKSLJLXUHYIF-VQHVLOKHSA-N
XLogP3.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-chloro-2-methylprop-2-enyl]-4-fluoro-2-methoxyaniline
CID 106437627
2-(2,4-dimethoxyanilino)-N-methylacetamide
CID 26510077
2,4-dimethoxy-N-(2-methylidenebutyl)aniline
CID 66044244
N-[(E)-3-chloro-2-methylprop-2-enyl]-3,4-dimethoxyaniline
CID 106437326
N-carbamoyl-2-(2,4-dimethoxyanilino)acetamide
CID 28570489
N-[(E)-3-chloro-2-methylprop-2-enyl]-4-methoxy-3-methylaniline
CID 106437613
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2-(4,5-dimethoxy-2-methylanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 9105392
2-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)acetamide
CID 26438685
2-(2,4-dimethoxyanilino)-N-pentan-2-ylacetamide
CID 60688672
2,4-dimethoxy-N-pentylaniline
CID 28570496

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline (CID 106437293) is N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline is COc1ccc(NC/C(C)=C/Cl)c(OC)c1.
What is the InChIKey of N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline?
The InChIKey is ZZLKSLJLXUHYIF-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9(7-13)8-14-11-5-4-10(15-2)6-12(11)16-3/h4-7,14H,8H2,1-3H3/b9-7+.
What are the key properties of N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline?
N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline has a molecular weight of 241.72 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-chloro-2-methylprop-2-enyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 106437293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).