5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline

C11H13Cl2N — CID 81429643

IUPAC5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline
SMILESCc1ccc(Cl)cc1NC/C=C/CCl
InChIInChI=1S/C11H13Cl2N/c1-9-4-5-10(13)8-11(9)14-7-3-2-6-12/h2-5,8,14H,6-7H2,1H3/b3-2+
InChIKeyGJMVHGOIBAVVAR-NSCUHMNNSA-N
MW230.14 g/mol
LogP3.86
Rot. Bonds4

About 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline

5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline (PubChem CID 81429643) has the molecular formula C11H13Cl2N and a molecular weight of 230.14 g/mol. Its IUPAC name is 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline.

Molecular Properties

Compound Name5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline
PubChem CID81429643
Molecular FormulaC11H13Cl2N
Molecular Weight230.14 g/mol
Exact Mass229.04
IUPAC Name5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline
SMILESCc1ccc(Cl)cc1NC/C=C/CCl
InChIInChI=1S/C11H13Cl2N/c1-9-4-5-10(13)8-11(9)14-7-3-2-6-12/h2-5,8,14H,6-7H2,1H3/b3-2+
InChIKeyGJMVHGOIBAVVAR-NSCUHMNNSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169
N-[(E)-3-chloroprop-2-enyl]-2,5-dimethylaniline
CID 103791906
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
4-[(5-chloro-2-methylanilino)methyl]-2,6-dimethylphenol
CID 28932187
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
N-(5-chloro-2-methylphenyl)-N'-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 54809835
5-chloro-N-(2-ethylsulfanylethyl)-2-methylaniline
CID 115881982
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylaniline
CID 29273451
5-chloro-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 28553559
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
5-chloro-N-[(3,5-dimethoxyphenyl)methyl]-2-methylaniline
CID 29040909
N-[(E)-4-chlorobut-2-enyl]-2-methoxy-5-methylaniline
CID 81429521

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline?
The IUPAC name of 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline (CID 81429643) is 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline.
What is the SMILES notation for 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline?
The canonical SMILES for 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline is Cc1ccc(Cl)cc1NC/C=C/CCl.
What is the InChIKey of 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline?
The InChIKey is GJMVHGOIBAVVAR-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H13Cl2N/c1-9-4-5-10(13)8-11(9)14-7-3-2-6-12/h2-5,8,14H,6-7H2,1H3/b3-2+.
What are the key properties of 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline?
5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline has a molecular weight of 230.14 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-4-chlorobut-2-enyl]-2-methylaniline is sourced from PubChem (CID 81429643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).