N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

C19H23NOS — CID 3041619

IUPACN,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCc1ccc2c(c1)C(SCCN(C)C)c1ccccc1CO2
InChIInChI=1S/C19H23NOS/c1-14-8-9-18-17(12-14)19(22-11-10-20(2)3)16-7-5-4-6-15(16)13-21-18/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyQTAFMYSGGGANAK-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.27
Rot. Bonds4

About N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (PubChem CID 3041619) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
PubChem CID3041619
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameN,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCc1ccc2c(c1)C(SCCN(C)C)c1ccccc1CO2
InChIInChI=1S/C19H23NOS/c1-14-8-9-18-17(12-14)19(22-11-10-20(2)3)16-7-5-4-6-15(16)13-21-18/h4-9,12,19H,10-11,13H2,1-3H3
InChIKeyQTAFMYSGGGANAK-UHFFFAOYSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (CID 3041619) is N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is Cc1ccc2c(c1)C(SCCN(C)C)c1ccccc1CO2.
What is the InChIKey of N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The InChIKey is QTAFMYSGGGANAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-14-8-9-18-17(12-14)19(22-11-10-20(2)3)16-7-5-4-6-15(16)13-21-18/h4-9,12,19H,10-11,13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine has a molecular weight of 313.47 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(2-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is sourced from PubChem (CID 3041619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).