2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride

C17H20ClNOS — CID 3067380

IUPAC2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCC1Oc2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-18(2)12-11-14-13-7-3-5-9-16(13)20-17-10-6-4-8-15(17)19-14;/h3-10,14H,11-12H2,1-2H3;1H
InChIKeyLQLHWHGULAJDHX-UHFFFAOYSA-N
MW321.87 g/mol
LogP4.64
Rot. Bonds3

About 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride

2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride (PubChem CID 3067380) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride
PubChem CID3067380
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCC1Oc2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H19NOS.ClH/c1-18(2)12-11-14-13-7-3-5-9-16(13)20-17-10-6-4-8-15(17)19-14;/h3-10,14H,11-12H2,1-2H3;1H
InChIKeyLQLHWHGULAJDHX-UHFFFAOYSA-N
XLogP4.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-2-[4-[3-(1-pyrrolidinyl)propoxy]phenyl]-1,4-benzoxathiin
CID 45268290
1-Butanamine, N,N-dimethyl-4-(2-(phenylthio)phenoxy)-, hydrochloride
CID 3046507
1-[3-(11H-dibenzo[b,e][1,4]oxathiepin-11-yl)propyl]piperidine
CID 9549148
1-Benzyl-4-[2-(methylsulfanyl)phenoxy]piperidine
CID 14400564
3-(11h-Dibenzo[b,f][1,4]oxathiepin-11-yl)-n-methylpropan-1-amine
CID 54859
11H-Dibenzo(b,e)(1,4)oxathiepin-11-ethanamine, N,N-diethyl-
CID 3067362
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,N,alpha-trimethyl-, hydrochloride
CID 3075834
Benzenemethanamine, N,N-dimethyl-2-((2-methoxyphenyl)thio)-, hydrochloride
CID 3080281
(3R)-1-methyl-3-[(10R)-9-oxa-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-10-ylmethyl]piperidin-1-ium
CID 7107490
3-(6H-benzo[c][1,5]benzoxathiepin-6-ylmethyl)-1-methylpiperidine
CID 4248713
Thionisoxetine
CID 3081925
LY-368975
CID 10039706

Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride (CID 3067380) is 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride is CN(C)CCC1Oc2ccccc2Sc2ccccc21.Cl.
What is the InChIKey of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride?
The InChIKey is LQLHWHGULAJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS.ClH/c1-18(2)12-11-14-13-7-3-5-9-16(13)20-17-10-6-4-8-15(17)19-14;/h3-10,14H,11-12H2,1-2H3;1H.
What are the key properties of 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride?
2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride has a molecular weight of 321.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 3067380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).