4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol

C14H23NOS — CID 115217902

IUPAC4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol
SMILESCSc1ccc(CCN(C)CCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-15(10-3-4-12-16)11-9-13-5-7-14(17-2)8-6-13/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeySMPMPQAJYAFALP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.66
Rot. Bonds8

About 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol

4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol (PubChem CID 115217902) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol
PubChem CID115217902
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol
SMILESCSc1ccc(CCN(C)CCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-15(10-3-4-12-16)11-9-13-5-7-14(17-2)8-6-13/h5-8,16H,3-4,9-12H2,1-2H3
InChIKeySMPMPQAJYAFALP-UHFFFAOYSA-N
XLogP2.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-tert-butylphenyl)ethyl-methylamino]propan-1-ol
CID 115217119
4-[2-(3-fluorophenyl)ethyl-methylamino]butan-1-ol
CID 115217920
2-[4-(4-methylsulfanylphenyl)phenyl]ethanol
CID 2760093
3-amino-1-methyl-1-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115193067
N-(azetidin-3-ylmethyl)-N-methyl-2-(4-methylsulfanylphenyl)ethanamine
CID 115207934
N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxopropanamide
CID 115176052
8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine
CID 94259582
3-[2-(3-fluorophenyl)ethyl-methylamino]propan-1-ol
CID 115217213
4-[methyl-[2-(2,3,4-trimethylphenyl)ethyl]amino]butan-1-ol
CID 115217930
N-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]azetidin-3-amine
CID 117040828
2-[methyl(2-pyridin-4-ylethyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 60914564

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol (CID 115217902) is 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol is CSc1ccc(CCN(C)CCCCO)cc1.
What is the InChIKey of 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol?
The InChIKey is SMPMPQAJYAFALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-15(10-3-4-12-16)11-9-13-5-7-14(17-2)8-6-13/h5-8,16H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol?
4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(4-methylsulfanylphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 115217902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).