3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine

C16H23NO3S — CID 103702421

IUPAC3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2cc(OC)c3c(c2)OCO3)C1
InChIInChI=1S/C16H23NO3S/c1-3-21-13-5-4-12(8-13)17-9-11-6-14(18-2)16-15(7-11)19-10-20-16/h6-7,12-13,17H,3-5,8-10H2,1-2H3
InChIKeyTXUNGROHPGWODT-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.19
Rot. Bonds6

About 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine

3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine (PubChem CID 103702421) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine
PubChem CID103702421
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine
SMILESCCSC1CCC(NCc2cc(OC)c3c(c2)OCO3)C1
InChIInChI=1S/C16H23NO3S/c1-3-21-13-5-4-12(8-13)17-9-11-6-14(18-2)16-15(7-11)19-10-20-16/h6-7,12-13,17H,3-5,8-10H2,1-2H3
InChIKeyTXUNGROHPGWODT-UHFFFAOYSA-N
XLogP3.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
3-ethylsulfanyl-N-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentan-1-amine
CID 103702271
5-[[(3-ethylsulfanylcyclopentyl)amino]methyl]-2-methoxyphenol
CID 103702283
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 119124428
cyclopropyl-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]methanone
CID 56808723
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine?
The IUPAC name of 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine (CID 103702421) is 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine.
What is the SMILES notation for 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine?
The canonical SMILES for 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine is CCSC1CCC(NCc2cc(OC)c3c(c2)OCO3)C1.
What is the InChIKey of 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine?
The InChIKey is TXUNGROHPGWODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-21-13-5-4-12(8-13)17-9-11-6-14(18-2)16-15(7-11)19-10-20-16/h6-7,12-13,17H,3-5,8-10H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine?
3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine is sourced from PubChem (CID 103702421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).