2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline

C16H16Cl3N — CID 65467204

IUPAC2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline
SMILESCCCC(Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H16Cl3N/c1-2-4-15(11-7-9-12(17)10-8-11)20-16-13(18)5-3-6-14(16)19/h3,5-10,15,20H,2,4H2,1H3
InChIKeyVNSAMYQZPDTRSS-UHFFFAOYSA-N
MW328.67 g/mol
LogP6.60
Rot. Bonds5

About 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline

2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline (PubChem CID 65467204) has the molecular formula C16H16Cl3N and a molecular weight of 328.67 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline
PubChem CID65467204
Molecular FormulaC16H16Cl3N
Molecular Weight328.67 g/mol
Exact Mass327.03
IUPAC Name2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline
SMILESCCCC(Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H16Cl3N/c1-2-4-15(11-7-9-12(17)10-8-11)20-16-13(18)5-3-6-14(16)19/h3,5-10,15,20H,2,4H2,1H3
InChIKeyVNSAMYQZPDTRSS-UHFFFAOYSA-N
XLogP6.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.67
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chlorophenyl)-N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43106646
2,6-dichloro-N-pentan-2-ylaniline
CID 65469888
2,6-dichloro-4-fluoro-N-(1-phenylbutyl)aniline
CID 83076818
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
1-(4-chlorophenyl)-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351382
2,6-difluoro-N-(1-phenylbutyl)aniline
CID 43123906
N-[1-(4-chlorophenyl)butyl]pyrimidin-5-amine
CID 107587805
N-[1-(4-chlorophenyl)butyl]-4-phenoxyaniline
CID 4712113
N-[1-(4-chlorophenyl)butyl]thiophen-3-amine
CID 66352085
(2R)-2-[1-(4-chlorophenyl)butylamino]butan-1-ol
CID 113352309
1-(4-chlorophenyl)-N-(2-methoxyethyl)butan-1-amine
CID 43200651
1-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]butan-1-amine
CID 81398782

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline?
The IUPAC name of 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline (CID 65467204) is 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline.
What is the SMILES notation for 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline?
The canonical SMILES for 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline is CCCC(Nc1c(Cl)cccc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline?
The InChIKey is VNSAMYQZPDTRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N/c1-2-4-15(11-7-9-12(17)10-8-11)20-16-13(18)5-3-6-14(16)19/h3,5-10,15,20H,2,4H2,1H3.
What are the key properties of 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline?
2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline has a molecular weight of 328.67 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[1-(4-chlorophenyl)butyl]aniline is sourced from PubChem (CID 65467204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).