2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

C18H18ClNOS — CID 5736

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IUPAC2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyHDOZVRUNCMBHFH-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.88
Rot. Bonds4

About 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine

2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine (PubChem CID 5736) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
PubChem CID5736
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
SMILESCN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyHDOZVRUNCMBHFH-UHFFFAOYSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-((8-chlorodibenzo(b,f)thiepin-10-yl)oxy)-N-methylethan-1-amine
CID 10041551
3-Chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-8-ol
CID 12882318
Ethylamine, 2-((2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6444462
Propylamine, 3-((8-chlorodibenzo(b,f)thiepin-10-yl)oxy)-N,N-dimethyl-, maleate (1:1)
CID 6444972
3-Chloro-5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-9-ol
CID 12882320
Zotepine N-oxide
CID 13309858
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-benzo[b][1]benzothiepin-5-yloxy-N,N-dimethylethanamine
CID 35890
3-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylpropan-1-amine
CID 208174
2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
CID 67474842
2-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl ethyl ether
CID 11834788

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The IUPAC name of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine (CID 5736) is 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine is CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
The InChIKey is HDOZVRUNCMBHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine?
2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine has a molecular weight of 331.87 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine is sourced from PubChem (CID 5736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).