1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride

C17H20ClNS — CID 11948775

IUPAC1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C17H19NS.ClH/c1-18(2)11-16-14-8-4-3-7-13(14)12-19-17-10-6-5-9-15(16)17;/h3-10,16H,11-12H2,1-2H3;1H
InChIKeyNGGLAOUIXGGBFF-UHFFFAOYSA-N
MW305.87 g/mol
LogP4.41
Rot. Bonds2

About 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride (PubChem CID 11948775) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride
PubChem CID11948775
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)CC1c2ccccc2CSc2ccccc21.Cl
InChIInChI=1S/C17H19NS.ClH/c1-18(2)11-16-14-8-4-3-7-13(14)12-19-17-10-6-5-9-15(16)17;/h3-10,16H,11-12H2,1-2H3;1H
InChIKeyNGGLAOUIXGGBFF-UHFFFAOYSA-N
XLogP4.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride (CID 11948775) is 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride is CN(C)CC1c2ccccc2CSc2ccccc21.Cl.
What is the InChIKey of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is NGGLAOUIXGGBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS.ClH/c1-18(2)11-16-14-8-4-3-7-13(14)12-19-17-10-6-5-9-15(16)17;/h3-10,16H,11-12H2,1-2H3;1H.
What are the key properties of 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride?
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 305.87 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 11948775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).