N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline

C22H24ClN — CID 138652957

IUPACN-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
SMILESC=Cc1cccc(NC(=C)C2C(c3cc(C)cc(C)c3)C2(C)Cl)c1
InChIInChI=1S/C22H24ClN/c1-6-17-8-7-9-19(13-17)24-16(4)20-21(22(20,5)23)18-11-14(2)10-15(3)12-18/h6-13,20-21,24H,1,4H2,2-3,5H3
InChIKeyPYSULCJWKUQCKB-UHFFFAOYSA-N
MW337.89 g/mol
LogP6.28
Rot. Bonds5

About N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline

N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline (PubChem CID 138652957) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline.

Molecular Properties

Compound NameN-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
PubChem CID138652957
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC NameN-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline
SMILESC=Cc1cccc(NC(=C)C2C(c3cc(C)cc(C)c3)C2(C)Cl)c1
InChIInChI=1S/C22H24ClN/c1-6-17-8-7-9-19(13-17)24-16(4)20-21(22(20,5)23)18-11-14(2)10-15(3)12-18/h6-13,20-21,24H,1,4H2,2-3,5H3
InChIKeyPYSULCJWKUQCKB-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.89
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline?
The IUPAC name of N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline (CID 138652957) is N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline.
What is the SMILES notation for N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline?
The canonical SMILES for N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline is C=Cc1cccc(NC(=C)C2C(c3cc(C)cc(C)c3)C2(C)Cl)c1.
What is the InChIKey of N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline?
The InChIKey is PYSULCJWKUQCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c1-6-17-8-7-9-19(13-17)24-16(4)20-21(22(20,5)23)18-11-14(2)10-15(3)12-18/h6-13,20-21,24H,1,4H2,2-3,5H3.
What are the key properties of N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline?
N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline has a molecular weight of 337.89 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-chloro-3-(3,5-dimethylphenyl)-2-methylcyclopropyl]ethenyl]-3-ethenylaniline is sourced from PubChem (CID 138652957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).