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

C16H15Cl2N — CID 11335311

IUPAC2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N/c1-2-5-15(12-8-10-13(17)11-9-12)19-16-7-4-3-6-14(16)18/h2-4,6-11,15,19H,1,5H2
InChIKeyWAWUBYXBLAGHDF-UHFFFAOYSA-N
MW292.21 g/mol
LogP5.72
Rot. Bonds5

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

2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline (PubChem CID 11335311) has the molecular formula C16H15Cl2N and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline
PubChem CID11335311
Molecular FormulaC16H15Cl2N
Molecular Weight292.21 g/mol
Exact Mass291.06
IUPAC Name2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl2N/c1-2-5-15(12-8-10-13(17)11-9-12)19-16-7-4-3-6-14(16)18/h2-4,6-11,15,19H,1,5H2
InChIKeyWAWUBYXBLAGHDF-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.21
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)-2-(4-chlorophenyl)ethanol
CID 61048136
(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
1-(4-bromophenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65378132
N-[1-(4-chlorophenyl)but-3-enyl]pent-4-en-2-amine
CID 102574540
2-chloro-N-(1-phenylpropyl)aniline
CID 43105652
N-(2-chlorophenyl)-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 65377098
2-[1-[4-(trifluoromethyl)phenyl]but-3-enylamino]phenol
CID 71425562
1-(4-tert-butylphenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65379394
2-(4-chlorophenyl)-2-(2-fluoroanilino)ethanol
CID 61050485
N-[1-(4-chlorophenyl)propyl]-2-iodoaniline
CID 43124768
2-(4-chlorophenyl)-2-(2-methylanilino)ethanol
CID 61045329
N-(2-chlorophenyl)-1-pyridin-4-ylethane-1,2-diamine
CID 82131040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline?
The IUPAC name of 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline (CID 11335311) is 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline.
What is the SMILES notation for 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline?
The canonical SMILES for 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline is C=CCC(Nc1ccccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline?
The InChIKey is WAWUBYXBLAGHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N/c1-2-5-15(12-8-10-13(17)11-9-12)19-16-7-4-3-6-14(16)18/h2-4,6-11,15,19H,1,5H2.
What are the key properties of 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline?
2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline has a molecular weight of 292.21 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(4-chlorophenyl)but-3-enyl]aniline is sourced from PubChem (CID 11335311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).