1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride

C17H18ClNS — CID 11779772

IUPAC1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)CC1=Cc2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H17NS.ClH/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17;/h3-11H,12H2,1-2H3;1H
InChIKeyOXCDWSYLPNFXHP-UHFFFAOYSA-N
MW303.86 g/mol
LogP4.68
Rot. Bonds2

About 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride

1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride (PubChem CID 11779772) has the molecular formula C17H18ClNS and a molecular weight of 303.86 g/mol. Its IUPAC name is 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
PubChem CID11779772
Molecular FormulaC17H18ClNS
Molecular Weight303.86 g/mol
Exact Mass303.08
IUPAC Name1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
SMILESCN(C)CC1=Cc2ccccc2Sc2ccccc21.Cl
InChIInChI=1S/C17H17NS.ClH/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17;/h3-11H,12H2,1-2H3;1H
InChIKeyOXCDWSYLPNFXHP-UHFFFAOYSA-N
XLogP4.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride (CID 11779772) is 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride is CN(C)CC1=Cc2ccccc2Sc2ccccc21.Cl.
What is the InChIKey of 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is OXCDWSYLPNFXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS.ClH/c1-18(2)12-14-11-13-7-3-5-9-16(13)19-17-10-6-4-8-15(14)17;/h3-11H,12H2,1-2H3;1H.
What are the key properties of 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride?
1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 303.86 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 11779772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).