3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol

C17H29NOS — CID 103717083

IUPAC3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-12(18-13(2)16(11-19)20-6)14-7-9-15(10-8-14)17(3,4)5/h7-10,12-13,16,18-19H,11H2,1-6H3
InChIKeyOPADUPAYKXACET-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.75
Rot. Bonds6

About 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol

3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 103717083) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
PubChem CID103717083
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-12(18-13(2)16(11-19)20-6)14-7-9-15(10-8-14)17(3,4)5/h7-10,12-13,16,18-19H,11H2,1-6H3
InChIKeyOPADUPAYKXACET-UHFFFAOYSA-N
XLogP3.75
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785111
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
3-[1-(1-methylpyrazol-4-yl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 115722526
2-methylsulfanyl-3-[1-(5-methylthiophen-2-yl)ethylamino]butan-1-ol
CID 115722509
3-[(5-tert-butyl-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 106159122
3-[(3,3-dimethyl-1-phenylbutyl)amino]-2-methylsulfanylbutan-1-ol
CID 103921481
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
CID 113247027
2-methylsulfanyl-3-[1-[3-(tetrazol-1-yl)phenyl]ethylamino]butan-1-ol
CID 103785088
3-[1-(4-bromo-2-chlorophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106159083
3-[1-(3,4-dimethoxyphenyl)propylamino]-2-methylsulfanylbutan-1-ol
CID 103785137
3-[1-(4-tert-butylphenyl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81414849

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol (CID 103717083) is 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is OPADUPAYKXACET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-12(18-13(2)16(11-19)20-6)14-7-9-15(10-8-14)17(3,4)5/h7-10,12-13,16,18-19H,11H2,1-6H3.
What are the key properties of 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol?
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 295.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 103717083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).