5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine

C16H25NO3S — CID 115479156

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-8-17-13(2)5-4-11-21(18)14-6-7-15-16(12-14)20-10-9-19-15/h6-7,12-13,17H,3-5,8-11H2,1-2H3
InChIKeyHNLRFGIACDUWDN-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.73
Rot. Bonds8

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine (PubChem CID 115479156) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
PubChem CID115479156
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
SMILESCCCNC(C)CCCS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-8-17-13(2)5-4-11-21(18)14-6-7-15-16(12-14)20-10-9-19-15/h6-7,12-13,17H,3-5,8-11H2,1-2H3
InChIKeyHNLRFGIACDUWDN-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647460
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
6-(3-azidopropylsulfinyl)-2,3-dihydro-1,4-benzodioxine
CID 115478815
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)propanamide;hydrochloride
CID 120506960
4-(4-tert-butylphenyl)sulfinyl-N-propylbutan-2-amine
CID 64651165

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine (CID 115479156) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine is CCCNC(C)CCCS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The InChIKey is HNLRFGIACDUWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-8-17-13(2)5-4-11-21(18)14-6-7-15-16(12-14)20-10-9-19-15/h6-7,12-13,17H,3-5,8-11H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine has a molecular weight of 311.45 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine is sourced from PubChem (CID 115479156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).