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

C18H20ClNOS — CID 21198

IUPAC2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccccc2Sc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-12-14(19)7-8-15(16)18/h3-8,12,16H,9-11H2,1-2H3
InChIKeyXJLPEVKIYQCHCX-UHFFFAOYSA-N
MW333.88 g/mol
LogP4.67
Rot. Bonds4

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

2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine (PubChem CID 21198) 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-5-yl)oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
PubChem CID21198
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1Cc2ccccc2Sc2cc(Cl)ccc21
InChIInChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-12-14(19)7-8-15(16)18/h3-8,12,16H,9-11H2,1-2H3
InChIKeyXJLPEVKIYQCHCX-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

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

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Related Compounds

Zotepine
CID 5736
Dimethylaminoethyl p-chlorobenzhydryl ether
CID 29152
Ethylamine, 2-((10,11-dihydrodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-
CID 15212
Ethylamine, 2-((7-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433431
Ethylamine, 2-((3-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6433738
Zotepine N-oxide
CID 13309858
Ethylamine, 2-((p-chloro-I+--phenylbenzyl)oxy)-N,N-dimethyl-, hydrochloride
CID 2830868
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-N,N-dimethylethanamine
CID 200160
1-[2-[(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine
CID 3560573
1-[2-[(2-Chloro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)oxy]ethyl]-4-methylpiperazine
CID 4379553
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-N,N-diethylethanamine
CID 200162
3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine
CID 208174

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine (CID 21198) is 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine is CN(C)CCOC1Cc2ccccc2Sc2cc(Cl)ccc21.
What is the InChIKey of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
The InChIKey is XJLPEVKIYQCHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-12-14(19)7-8-15(16)18/h3-8,12,16H,9-11H2,1-2H3.
What are the key properties of 2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine?
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-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-5-yl)oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 21198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).