3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol

C15H23NO2S — CID 106309576

IUPAC3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)Oc2ccccc2C1NCCSCCCO
InChIInChI=1S/C15H23NO2S/c1-15(2)14(16-8-11-19-10-5-9-17)12-6-3-4-7-13(12)18-15/h3-4,6-7,14,16-17H,5,8-11H2,1-2H3
InChIKeyQBHCQWDEUCONHE-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.60
Rot. Bonds7

About 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106309576) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106309576
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCC1(C)Oc2ccccc2C1NCCSCCCO
InChIInChI=1S/C15H23NO2S/c1-15(2)14(16-8-11-19-10-5-9-17)12-6-3-4-7-13(12)18-15/h3-4,6-7,14,16-17H,5,8-11H2,1-2H3
InChIKeyQBHCQWDEUCONHE-UHFFFAOYSA-N
XLogP2.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol with MolForge

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Related Compounds

6-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]hexan-1-ol
CID 107849705
3-[2-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 103781968
2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine
CID 106701442
N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106209887
2,2-dimethyl-N-[(E)-pent-3-enyl]-3H-1-benzofuran-3-amine
CID 106701422
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 106701120
3-[2-(9H-fluoren-9-ylamino)ethylsulfanyl]propan-1-ol
CID 103950773
N-(2-bromoprop-2-enyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701421
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106336127
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-methylacetamide
CID 106700860
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-ethylethanesulfonamide
CID 106334729
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]propan-1-ol
CID 106700871

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol (CID 106309576) is 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol is CC1(C)Oc2ccccc2C1NCCSCCCO.
What is the InChIKey of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is QBHCQWDEUCONHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(2)14(16-8-11-19-10-5-9-17)12-6-3-4-7-13(12)18-15/h3-4,6-7,14,16-17H,5,8-11H2,1-2H3.
What are the key properties of 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 281.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106309576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).