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

C16H25NO3S — CID 115479211

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-5-13(17-8-4-2)12-21(18)14-6-7-15-16(11-14)20-10-9-19-15/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3
InChIKeyVXQNMTDIMYANKG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.73
Rot. Bonds8

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine (PubChem CID 115479211) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
PubChem CID115479211
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CS(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-5-13(17-8-4-2)12-21(18)14-6-7-15-16(11-14)20-10-9-19-15/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3
InChIKeyVXQNMTDIMYANKG-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

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethyl-3-methoxypropan-2-amine
CID 107508873
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)ethyl]propan-1-amine
CID 115480272
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
1-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)ethanamine
CID 115479181
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylcyclopentan-1-amine
CID 115479129
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
CID 115479146
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylbutan-2-amine
CID 64647458

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine (CID 115479211) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine is CCCNC(CCC)CS(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
The InChIKey is VXQNMTDIMYANKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-5-13(17-8-4-2)12-21(18)14-6-7-15-16(11-14)20-10-9-19-15/h6-7,11,13,17H,3-5,8-10,12H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine?
1-(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 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine is sourced from PubChem (CID 115479211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).