N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

C21H27NOS — CID 3071307

IUPACN,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCCN(CC)CCSC1c2ccccc2COc2c(C)cccc21
InChIInChI=1S/C21H27NOS/c1-4-22(5-2)13-14-24-21-18-11-7-6-10-17(18)15-23-20-16(3)9-8-12-19(20)21/h6-12,21H,4-5,13-15H2,1-3H3
InChIKeyHBSUWBXTUSZLDU-UHFFFAOYSA-N
MW341.52 g/mol
LogP5.05
Rot. Bonds6

About N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (PubChem CID 3071307) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
PubChem CID3071307
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC NameN,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine
SMILESCCN(CC)CCSC1c2ccccc2COc2c(C)cccc21
InChIInChI=1S/C21H27NOS/c1-4-22(5-2)13-14-24-21-18-11-7-6-10-17(18)15-23-20-16(3)9-8-12-19(20)21/h6-12,21H,4-5,13-15H2,1-3H3
InChIKeyHBSUWBXTUSZLDU-UHFFFAOYSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine (CID 3071307) is N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is CCN(CC)CCSC1c2ccccc2COc2c(C)cccc21.
What is the InChIKey of N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
The InChIKey is HBSUWBXTUSZLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-4-22(5-2)13-14-24-21-18-11-7-6-10-17(18)15-23-20-16(3)9-8-12-19(20)21/h6-12,21H,4-5,13-15H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine?
N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine has a molecular weight of 341.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine is sourced from PubChem (CID 3071307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).