3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline

C20H17Cl2N — CID 101416887

IUPAC3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline
SMILESC=CCC(Nc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H17Cl2N/c1-2-5-20(23-17-10-11-18(21)19(22)13-17)16-9-8-14-6-3-4-7-15(14)12-16/h2-4,6-13,20,23H,1,5H2
InChIKeySTJUEVNLSOWJDY-UHFFFAOYSA-N
MW342.27 g/mol
LogP6.88
Rot. Bonds5

About 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline

3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline (PubChem CID 101416887) has the molecular formula C20H17Cl2N and a molecular weight of 342.27 g/mol. Its IUPAC name is 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline
PubChem CID101416887
Molecular FormulaC20H17Cl2N
Molecular Weight342.27 g/mol
Exact Mass341.07
IUPAC Name3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline
SMILESC=CCC(Nc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1
InChIInChI=1S/C20H17Cl2N/c1-2-5-20(23-17-10-11-18(21)19(22)13-17)16-9-8-14-6-3-4-7-15(14)12-16/h2-4,6-13,20,23H,1,5H2
InChIKeySTJUEVNLSOWJDY-UHFFFAOYSA-N
XLogP6.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.27
LogP ≤ 56.88
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 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline?
The IUPAC name of 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline (CID 101416887) is 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline?
The canonical SMILES for 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline is C=CCC(Nc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1.
What is the InChIKey of 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline?
The InChIKey is STJUEVNLSOWJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N/c1-2-5-20(23-17-10-11-18(21)19(22)13-17)16-9-8-14-6-3-4-7-15(14)12-16/h2-4,6-13,20,23H,1,5H2.
What are the key properties of 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline?
3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline has a molecular weight of 342.27 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1-naphthalen-2-ylbut-3-enyl)aniline is sourced from PubChem (CID 101416887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).