2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine

C18H21NOS — CID 7045626

IUPAC2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H21NOS/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyILKVRKZECSOYMM-SFHVURJKSA-N
MW299.44 g/mol
LogP3.96
Rot. Bonds4

About 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine

2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine (PubChem CID 7045626) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
PubChem CID7045626
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H21NOS/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1
InChIKeyILKVRKZECSOYMM-SFHVURJKSA-N
XLogP3.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine 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-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
2-[(10,10-dimethyl-9H-anthracen-9-yl)oxy]-N,N-dimethylethanamine
CID 29254
N,N-dimethyl-2-[[(2R)-2-tetracyclo[9.8.0.03,8.014,19]nonadeca-1(11),3,5,7,12,14,16,18-octaenyl]oxy]ethanamine
CID 1203612
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
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
CID 21198
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
CID 29652
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
N,N-dimethyl-2-[(5-methyl-4,4-dioxo-10H-thieno[3,4-c][2,1]benzothiazepin-10-yl)oxy]ethanamine
CID 10066618
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066

Frequently Asked Questions

What is the IUPAC name of 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine (CID 7045626) is 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is ILKVRKZECSOYMM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21NOS/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine?
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 7045626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).