3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride

C19H23BrClNS — CID 3032362

IUPAC3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2CSc2ccc(Br)cc21.Cl
InChIInChI=1S/C19H22BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H
InChIKeyHXJZMRGWCVKNIL-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.95
Rot. Bonds4

About 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride

3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3032362) has the molecular formula C19H23BrClNS and a molecular weight of 412.82 g/mol. Its IUPAC name is 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3032362
Molecular FormulaC19H23BrClNS
Molecular Weight412.82 g/mol
Exact Mass411.04
IUPAC Name3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCC1c2ccccc2CSc2ccc(Br)cc21.Cl
InChIInChI=1S/C19H22BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H
InChIKeyHXJZMRGWCVKNIL-UHFFFAOYSA-N
XLogP5.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride with MolForge

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Related Compounds

6,11-Dihydro-N,N-dimethyldibenzo(b,e)thiepin-11-propanamine
CID 13310
N-(6,11-dihydrodibenzo[b,e]thiepin-11-ylmethyl)-N,N-dimethylamine
CID 11948775
Thioxanthene, 2,7-dibromo-9-(3-(dimethylamino)propylidene)-, hydrochloride
CID 3047985
Dibenzo(b,e)thiepin-delta(sup 11(6H),gamma)propylamine, 2-bromo-N,N-dimethyl-, hydrochloride
CID 6435539
1-Propanamine, 3-(2-bromo-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (E)-
CID 6437350
Thioxanthene, 2-bromo-9-(3-(dimethylamino)propylidene), hydrochloride, (Z)-
CID 6437630
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylmethanamine
CID 54870
N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
CID 4110307
3-(2,7-dibromothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
CID 3047986
2-(3-bromo-9-fluorobenzo[b][1]benzothiepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 20063069
4-[2-(4-Bromo-2-fluorophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
CID 58639330
4-[2-(4-Bromophenyl)sulfanyl-5-fluorophenyl]-1-methylpiperidine
CID 58639334

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride (CID 3032362) is 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCC1c2ccccc2CSc2ccc(Br)cc21.Cl.
What is the InChIKey of 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is HXJZMRGWCVKNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNS.ClH/c1-21(2)11-5-8-17-16-7-4-3-6-14(16)13-22-19-10-9-15(20)12-18(17)19;/h3-4,6-7,9-10,12,17H,5,8,11,13H2,1-2H3;1H.
What are the key properties of 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride?
3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 412.82 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3032362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).