N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride

C18H24Cl2N2S — CID 3088239

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCNC1c2ccccc2CSc2ccccc21.Cl.Cl
InChIInChI=1S/C18H22N2S.2ClH/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;;/h3-10,18-19H,11-13H2,1-2H3;2*1H
InChIKeyZPCMBEHODMDWHP-UHFFFAOYSA-N
MW371.38 g/mol
LogP4.38
Rot. Bonds4

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 3088239) has the molecular formula C18H24Cl2N2S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID3088239
Molecular FormulaC18H24Cl2N2S
Molecular Weight371.38 g/mol
Exact Mass370.10
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCNC1c2ccccc2CSc2ccccc21.Cl.Cl
InChIInChI=1S/C18H22N2S.2ClH/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;;/h3-10,18-19H,11-13H2,1-2H3;2*1H
InChIKeyZPCMBEHODMDWHP-UHFFFAOYSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride with MolForge

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Related Compounds

(11S)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,11-dihydrobenzo[c][1]benzothiepin-11-amine
CID 1032803
N-(9H-fluoren-9-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 45049608
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
N',N'-dimethyl-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethane-1,2-diamine
CID 171986586
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride
CID 24837897
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
CID 50852425
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol
CID 14594838

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride (CID 3088239) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride is CN(C)CCNC1c2ccccc2CSc2ccccc21.Cl.Cl.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is ZPCMBEHODMDWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.2ClH/c1-20(2)12-11-19-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18;;/h3-10,18-19H,11-13H2,1-2H3;2*1H.
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 371.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 3088239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).