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

C14H23NOS — CID 112661769

IUPAC[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
SMILESCCC(CSC)N(C)c1ccc(CO)c(C)c1
InChIInChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-7-6-12(9-16)11(2)8-14/h6-8,13,16H,5,9-10H2,1-4H3
InChIKeyQEUNHQBCTNEJIR-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.07
Rot. Bonds6

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

[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol (PubChem CID 112661769) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
PubChem CID112661769
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
SMILESCCC(CSC)N(C)c1ccc(CO)c(C)c1
InChIInChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-7-6-12(9-16)11(2)8-14/h6-8,13,16H,5,9-10H2,1-4H3
InChIKeyQEUNHQBCTNEJIR-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
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-(2-aminobutyl)-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115988039
2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
[4-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-pyridinyl]methanol
CID 112663577
[4-[2-methoxyethyl(pentan-3-yl)amino]-2-methylphenyl]methanol
CID 55038447
4-(bromomethyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-(trifluoromethyl)aniline
CID 107084994
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746
3-hydroxy-1-methyl-6-[methyl(1-methylsulfanylbutan-2-yl)amino]-3H-indol-2-one
CID 115986200
[2-[methyl(1-methylsulfanylbutan-2-yl)amino]-3-pyridinyl]methanol
CID 112663571
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-N-methyl-4-N-(1-methylsulfanylbutan-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 112656935
1-[5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-pyridinyl]propan-1-ol
CID 112661743

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol?
The IUPAC name of [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol (CID 112661769) is [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol.
What is the SMILES notation for [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol?
The canonical SMILES for [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol is CCC(CSC)N(C)c1ccc(CO)c(C)c1.
What is the InChIKey of [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol?
The InChIKey is QEUNHQBCTNEJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-5-13(10-17-4)15(3)14-7-6-12(9-16)11(2)8-14/h6-8,13,16H,5,9-10H2,1-4H3.
What are the key properties of [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol?
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol has a molecular weight of 253.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol is sourced from PubChem (CID 112661769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).