N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline

C17H18ClN — CID 3255999

IUPACN-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline
SMILESC=CCC(Nc1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN/c1-3-6-17(14-9-11-15(18)12-10-14)19-16-8-5-4-7-13(16)2/h3-5,7-12,17,19H,1,6H2,2H3
InChIKeyFHMGKWLFCRSMCU-UHFFFAOYSA-N
MW271.79 g/mol
LogP5.38
Rot. Bonds5

About N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline

N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline (PubChem CID 3255999) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline
PubChem CID3255999
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC NameN-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline
SMILESC=CCC(Nc1ccccc1C)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN/c1-3-6-17(14-9-11-15(18)12-10-14)19-16-8-5-4-7-13(16)2/h3-5,7-12,17,19H,1,6H2,2H3
InChIKeyFHMGKWLFCRSMCU-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.79
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline?
The IUPAC name of N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline (CID 3255999) is N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline.
What is the SMILES notation for N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline?
The canonical SMILES for N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline is C=CCC(Nc1ccccc1C)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline?
The InChIKey is FHMGKWLFCRSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c1-3-6-17(14-9-11-15(18)12-10-14)19-16-8-5-4-7-13(16)2/h3-5,7-12,17,19H,1,6H2,2H3.
What are the key properties of N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline?
N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline has a molecular weight of 271.79 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)but-3-enyl]-2-methylaniline is sourced from PubChem (CID 3255999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).