4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine

C15H15ClN2O2S — CID 83164542

IUPAC4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
SMILESCSc1cc2c(cc1CNc1cnccc1Cl)OCCO2
InChIInChI=1S/C15H15ClN2O2S/c1-21-15-7-14-13(19-4-5-20-14)6-10(15)8-18-12-9-17-3-2-11(12)16/h2-3,6-7,9,18H,4-5,8H2,1H3
InChIKeyZXLHIHRPEDEQRV-UHFFFAOYSA-N
MW322.82 g/mol
LogP3.84
Rot. Bonds4

About 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine

4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine (PubChem CID 83164542) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
PubChem CID83164542
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
SMILESCSc1cc2c(cc1CNc1cnccc1Cl)OCCO2
InChIInChI=1S/C15H15ClN2O2S/c1-21-15-7-14-13(19-4-5-20-14)6-10(15)8-18-12-9-17-3-2-11(12)16/h2-3,6-7,9,18H,4-5,8H2,1H3
InChIKeyZXLHIHRPEDEQRV-UHFFFAOYSA-N
XLogP3.84
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The IUPAC name of 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine (CID 83164542) is 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The canonical SMILES for 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine is CSc1cc2c(cc1CNc1cnccc1Cl)OCCO2.
What is the InChIKey of 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The InChIKey is ZXLHIHRPEDEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c1-21-15-7-14-13(19-4-5-20-14)6-10(15)8-18-12-9-17-3-2-11(12)16/h2-3,6-7,9,18H,4-5,8H2,1H3.
What are the key properties of 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine has a molecular weight of 322.82 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 83164542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).