1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol

C14H23NOS — CID 112661746

IUPAC1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
SMILESCCC(CSC)N(C)c1ccc(C(C)O)cc1
InChIInChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-8-6-12(7-9-14)11(2)16/h6-9,11,13,16H,5,10H2,1-4H3
InChIKeyVHQPHXPOZFGLEQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.32
Rot. Bonds6

About 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol

1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol (PubChem CID 112661746) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
PubChem CID112661746
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
SMILESCCC(CSC)N(C)c1ccc(C(C)O)cc1
InChIInChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-8-6-12(7-9-14)11(2)16/h6-9,11,13,16H,5,10H2,1-4H3
InChIKeyVHQPHXPOZFGLEQ-UHFFFAOYSA-N
XLogP3.32
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-4-pyridinyl]ethanol
CID 103955147
1-[5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-pyridinyl]propan-1-ol
CID 112661743
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
6-[(1S)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridin-3-amine
CID 103955063
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112660554
(1S)-1-[4-[3,3-dimethylbutan-2-yl(methyl)amino]phenyl]ethanol
CID 63372612
(1S)-1-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]propan-1-ol
CID 113359068
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol (CID 112661746) is 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol is CCC(CSC)N(C)c1ccc(C(C)O)cc1.
What is the InChIKey of 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol?
The InChIKey is VHQPHXPOZFGLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-8-6-12(7-9-14)11(2)16/h6-9,11,13,16H,5,10H2,1-4H3.
What are the key properties of 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol?
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol has a molecular weight of 253.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 112661746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).