3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol

C15H25NOS — CID 115135480

IUPAC3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCCSc1ccc(CCNCC(C)(C)CO)cc1
InChIInChI=1S/C15H25NOS/c1-4-18-14-7-5-13(6-8-14)9-10-16-11-15(2,3)12-17/h5-8,16-17H,4,9-12H2,1-3H3
InChIKeyOTHDNNMYZXAIAH-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.95
Rot. Bonds8

About 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol

3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115135480) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID115135480
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCCSc1ccc(CCNCC(C)(C)CO)cc1
InChIInChI=1S/C15H25NOS/c1-4-18-14-7-5-13(6-8-14)9-10-16-11-15(2,3)12-17/h5-8,16-17H,4,9-12H2,1-3H3
InChIKeyOTHDNNMYZXAIAH-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[2-(4-ethylsulfanylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222457
3-[2-(4-chlorophenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414344
2,2-dimethyl-3-[2-[4-(2-methylpropyl)phenyl]ethylamino]propan-1-ol
CID 115135445
2-[2-(4-ethylsulfanylphenyl)ethylamino]acetonitrile
CID 115131259
3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoic acid
CID 115005515
2,2-dimethyl-3-(2-thiophen-3-ylethylamino)propan-1-ol
CID 81410840
3-[[2-(4-ethylsulfanylphenyl)ethylamino]methyl]cyclobutan-1-amine
CID 115214298
methyl 3-[2-(4-ethylsulfanylphenyl)ethylamino]propanoate
CID 115232521
N'-[2-(4-ethylphenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200137
4-(4-ethylsulfanylphenyl)-2-methylbutan-2-ol
CID 96659553
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
N-[2-(4-ethylsulfanylphenyl)ethyl]acetamide
CID 110790662

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol (CID 115135480) is 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol is CCSc1ccc(CCNCC(C)(C)CO)cc1.
What is the InChIKey of 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is OTHDNNMYZXAIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-4-18-14-7-5-13(6-8-14)9-10-16-11-15(2,3)12-17/h5-8,16-17H,4,9-12H2,1-3H3.
What are the key properties of 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol?
3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 267.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylsulfanylphenyl)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).