2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline

C12H16Cl2N2S — CID 82832971

IUPAC2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline
SMILESNc1c(Cl)cc(CN2CCCSCC2)cc1Cl
InChIInChI=1S/C12H16Cl2N2S/c13-10-6-9(7-11(14)12(10)15)8-16-2-1-4-17-5-3-16/h6-7H,1-5,8,15H2
InChIKeyOLHVQCSKZFDCEH-UHFFFAOYSA-N
MW291.25 g/mol
LogP3.51
Rot. Bonds2

About 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline

2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline (PubChem CID 82832971) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline
PubChem CID82832971
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline
SMILESNc1c(Cl)cc(CN2CCCSCC2)cc1Cl
InChIInChI=1S/C12H16Cl2N2S/c13-10-6-9(7-11(14)12(10)15)8-16-2-1-4-17-5-3-16/h6-7H,1-5,8,15H2
InChIKeyOLHVQCSKZFDCEH-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]thiomorpholine
CID 793280
2,6-dichloro-4-[(4,4-dimethylpiperidin-1-yl)methyl]aniline
CID 82841136
4-[(6-chloro-3-pyridinyl)methyl]-1,4-thiazepane
CID 60773865
[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
CID 102662746
4-[(4-tert-butylpiperidin-1-yl)methyl]-2,6-dichloroaniline
CID 82841493
10-[(3,5-difluorophenyl)methyl]-1,4,7-trithia-10-azacyclododecane
CID 101270130
4-(2,3-dihydro-1H-indol-5-ylmethyl)-1,4-thiazepane
CID 61419750
5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
CID 64767814
magnesium;4-(phenylmethyl)thiomorpholine;bromide
CID 91655405
5-(1,4-thiazepan-4-ylmethyl)pyrazin-2-amine
CID 103056205
4-(1,3-thiazol-2-ylmethyl)-1,4-thiazepane
CID 84592058
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline?
The IUPAC name of 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline (CID 82832971) is 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline is Nc1c(Cl)cc(CN2CCCSCC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline?
The InChIKey is OLHVQCSKZFDCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c13-10-6-9(7-11(14)12(10)15)8-16-2-1-4-17-5-3-16/h6-7H,1-5,8,15H2.
What are the key properties of 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline?
2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline has a molecular weight of 291.25 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(1,4-thiazepan-4-ylmethyl)aniline is sourced from PubChem (CID 82832971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).