2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol

C14H23NOS — CID 113247027

IUPAC2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
SMILESCSc1ccc(C(C)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H23NOS/c1-10(9-16)11(2)15-12(3)13-5-7-14(17-4)8-6-13/h5-8,10-12,15-16H,9H2,1-4H3
InChIKeyXRFQZNUSHHSFBU-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.08
Rot. Bonds6

About 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol

2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol (PubChem CID 113247027) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
PubChem CID113247027
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol
SMILESCSc1ccc(C(C)NC(C)C(C)CO)cc1
InChIInChI=1S/C14H23NOS/c1-10(9-16)11(2)15-12(3)13-5-7-14(17-4)8-6-13/h5-8,10-12,15-16H,9H2,1-4H3
InChIKeyXRFQZNUSHHSFBU-UHFFFAOYSA-N
XLogP3.08
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(3,4-dichlorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115722751
3-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-methylbutan-1-ol
CID 115879364
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
N-[1-(4-chlorophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 43107996
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-2-ol
CID 65337707
1-ethylsulfanyl-N-[1-(4-methylsulfanylphenyl)ethyl]propan-2-amine
CID 113247045
1-cyclohexyl-N-[1-(4-methylsulfanylphenyl)ethyl]ethanamine
CID 43783226
3-[1-(4-bromophenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 111755654
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111454837
N-tert-butyl-2-[1-(4-methylsulfanylphenyl)ethylamino]propanamide
CID 115581036
4-methoxy-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-2-amine
CID 43693156
3-[1-(4-tert-butylphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103717083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol?
The IUPAC name of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol (CID 113247027) is 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol?
The canonical SMILES for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol is CSc1ccc(C(C)NC(C)C(C)CO)cc1.
What is the InChIKey of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol?
The InChIKey is XRFQZNUSHHSFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10(9-16)11(2)15-12(3)13-5-7-14(17-4)8-6-13/h5-8,10-12,15-16H,9H2,1-4H3.
What are the key properties of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol?
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 113247027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).