[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine

C17H19NO2S — CID 115479936

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
SMILESCc1ccc(CN)c(Sc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-12-3-4-13(11-18)17(9-12)21-14-5-6-15-16(10-14)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11,18H2,1H3
InChIKeyKRDFLSNMPPARLB-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.77
Rot. Bonds3

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine (PubChem CID 115479936) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
PubChem CID115479936
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
SMILESCc1ccc(CN)c(Sc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-12-3-4-13(11-18)17(9-12)21-14-5-6-15-16(10-14)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11,18H2,1H3
InChIKeyKRDFLSNMPPARLB-UHFFFAOYSA-N
XLogP3.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.77
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)-5-methylaniline
CID 115479688
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylbenzonitrile
CID 107931011
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
CID 115478390
1-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)phenyl]-N-methylmethanamine
CID 115480334
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine (CID 115479936) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine is Cc1ccc(CN)c(Sc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine?
The InChIKey is KRDFLSNMPPARLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-3-4-13(11-18)17(9-12)21-14-5-6-15-16(10-14)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11,18H2,1H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine has a molecular weight of 301.41 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine is sourced from PubChem (CID 115479936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).