4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol

C16H25NO3S — CID 115479504

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-7-17-16(2,12-18)6-10-21-13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11,17-18H,3,6-10,12H2,1-2H3
InChIKeyQTZOKGWHNQESRO-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.69
Rot. Bonds8

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol (PubChem CID 115479504) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
PubChem CID115479504
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H25NO3S/c1-3-7-17-16(2,12-18)6-10-21-13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11,17-18H,3,6-10,12H2,1-2H3
InChIKeyQTZOKGWHNQESRO-UHFFFAOYSA-N
XLogP2.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylbutan-2-amine
CID 115479059
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 115478907
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
4-(2,3-dihydro-1H-inden-5-ylsulfanyl)-2-(ethylamino)-2-methylbutan-1-ol
CID 64807072
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methyl-2-(methylamino)propan-1-ol
CID 115480492
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724
6-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64807356
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide
CID 119507618
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713347
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119507617
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethoxy]ethanol
CID 78994247

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol (CID 115479504) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCSc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol?
The InChIKey is QTZOKGWHNQESRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-7-17-16(2,12-18)6-10-21-13-4-5-14-15(11-13)20-9-8-19-14/h4-5,11,17-18H,3,6-10,12H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 115479504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).