2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine

C17H25NO2S — CID 64626380

IUPAC2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESNC(CSCC1CCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO2S/c18-15(12-21-11-13-4-1-2-5-13)14-6-7-16-17(10-14)20-9-3-8-19-16/h6-7,10,13,15H,1-5,8-9,11-12,18H2
InChIKeySXKFSHMNOIHPOJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.77
Rot. Bonds5

About 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine

2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (PubChem CID 64626380) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.

Molecular Properties

Compound Name2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
PubChem CID64626380
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
SMILESNC(CSCC1CCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H25NO2S/c18-15(12-21-11-13-4-1-2-5-13)14-6-7-16-17(10-14)20-9-3-8-19-16/h6-7,10,13,15H,1-5,8-9,11-12,18H2
InChIKeySXKFSHMNOIHPOJ-UHFFFAOYSA-N
XLogP3.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 43197405
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanamine
CID 106496906
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
2-(cyclopropylmethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 43211712
methyl 2-[2-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]sulfanylacetate
CID 64615207
2-(2-cyclopropylethoxy)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine
CID 106200571
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(oxetan-3-ylsulfanyl)ethanamine
CID 79332299
N'-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methylethane-1,2-diamine
CID 43267145
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
2-(cyclopentylmethylsulfanyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 64625982
2-cyclobutyl-1-(3,4-dihydro-2H-chromen-6-yl)ethanamine
CID 103163028
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The IUPAC name of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine (CID 64626380) is 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine.
What is the SMILES notation for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The canonical SMILES for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is NC(CSCC1CCCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
The InChIKey is SXKFSHMNOIHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c18-15(12-21-11-13-4-1-2-5-13)14-6-7-16-17(10-14)20-9-3-8-19-16/h6-7,10,13,15H,1-5,8-9,11-12,18H2.
What are the key properties of 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine?
2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine has a molecular weight of 307.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethylsulfanyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanamine is sourced from PubChem (CID 64626380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).