1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine

C17H19NO2S — CID 115480334

IUPAC1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-18-12-13-3-5-14(6-4-13)21-15-7-8-16-17(11-15)20-10-2-9-19-16/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyOGQXVIMJWDHTQY-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.72
Rot. Bonds4

About 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine

1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 115480334) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID115480334
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Sc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C17H19NO2S/c1-18-12-13-3-5-14(6-4-13)21-15-7-8-16-17(11-15)20-10-2-9-19-16/h3-8,11,18H,2,9-10,12H2,1H3
InChIKeyOGQXVIMJWDHTQY-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propanenitrile
CID 115480092
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 115480572
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-5-methoxyaniline
CID 115479704
7-[(4-nitrophenyl)methylsulfanyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 71905169
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-2-pyridinyl]hydrazine
CID 115480164
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine (CID 115480334) is 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine is CNCc1ccc(Sc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is OGQXVIMJWDHTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-18-12-13-3-5-14(6-4-13)21-15-7-8-16-17(11-15)20-10-2-9-19-16/h3-8,11,18H,2,9-10,12H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine?
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 115480334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).