4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline

C13H19ClN2S — CID 62557767

IUPAC4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline
SMILESClc1ccc(NCCN2CCCSCC2)cc1
InChIInChI=1S/C13H19ClN2S/c14-12-2-4-13(5-3-12)15-6-8-16-7-1-10-17-11-9-16/h2-5,15H,1,6-11H2
InChIKeyJINDBZZFUGSZNT-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.19
Rot. Bonds4

About 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline

4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline (PubChem CID 62557767) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline
PubChem CID62557767
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline
SMILESClc1ccc(NCCN2CCCSCC2)cc1
InChIInChI=1S/C13H19ClN2S/c14-12-2-4-13(5-3-12)15-6-8-16-7-1-10-17-11-9-16/h2-5,15H,1,6-11H2
InChIKeyJINDBZZFUGSZNT-UHFFFAOYSA-N
XLogP3.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]aniline
CID 62888220
4-chloro-N-[2-(4-propan-2-ylpiperidin-1-yl)ethyl]aniline
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N-(4-chlorophenyl)-N'-methyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
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3,4-dichloro-N-(2-pyrrolidin-1-ylethyl)aniline
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline (CID 62557767) is 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline is Clc1ccc(NCCN2CCCSCC2)cc1.
What is the InChIKey of 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline?
The InChIKey is JINDBZZFUGSZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c14-12-2-4-13(5-3-12)15-6-8-16-7-1-10-17-11-9-16/h2-5,15H,1,6-11H2.
What are the key properties of 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline?
4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline has a molecular weight of 270.83 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1,4-thiazepan-4-yl)ethyl]aniline is sourced from PubChem (CID 62557767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).