2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine

C18H20ClNOS — CID 29652

IUPAC2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17/h3-8,12,16H,9-11H2,1-2H3
InChIKeyZXEISBGXCVBQBI-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.67
Rot. Bonds4

About 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine

2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine (PubChem CID 29652) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
PubChem CID29652
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17/h3-8,12,16H,9-11H2,1-2H3
InChIKeyZXEISBGXCVBQBI-UHFFFAOYSA-N
XLogP4.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine (CID 29652) is 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine is CN(C)CCOC1Cc2ccc(Cl)cc2Sc2ccccc21.
What is the InChIKey of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is ZXEISBGXCVBQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-7-8-14(19)12-18(13)22-17-6-4-3-5-15(16)17/h3-8,12,16H,9-11H2,1-2H3.
What are the key properties of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine?
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine has a molecular weight of 333.88 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 29652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).