5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol

C16H27NOS — CID 104584212

IUPAC5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
SMILESCSCCCCCCNC(C)c1ccc(C)cc1O
InChIInChI=1S/C16H27NOS/c1-13-8-9-15(16(18)12-13)14(2)17-10-6-4-5-7-11-19-3/h8-9,12,14,17-18H,4-7,10-11H2,1-3H3
InChIKeyXESFXRBWKJMQRZ-UHFFFAOYSA-N
MW281.46 g/mol
LogP4.27
Rot. Bonds9

About 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol

5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol (PubChem CID 104584212) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol.

Molecular Properties

Compound Name5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
PubChem CID104584212
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
SMILESCSCCCCCCNC(C)c1ccc(C)cc1O
InChIInChI=1S/C16H27NOS/c1-13-8-9-15(16(18)12-13)14(2)17-10-6-4-5-7-11-19-3/h8-9,12,14,17-18H,4-7,10-11H2,1-3H3
InChIKeyXESFXRBWKJMQRZ-UHFFFAOYSA-N
XLogP4.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
CID 60895616
5-bromo-2-[1-(3-methylsulfanylpropylamino)ethyl]phenol
CID 104582561
2-[1-(3-methoxypropylamino)ethyl]-5-methylphenol
CID 43205159
2-[1-[4-(2-methoxyethoxy)butylamino]ethyl]-5-methylphenol
CID 104582144
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
5-methyl-2-[1-[3-(2-methylpropoxy)propylamino]ethyl]phenol
CID 43205853
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol
CID 104581513
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanamide
CID 43553192
4-[1-(5-hydroxypentylamino)ethyl]benzene-1,3-diol
CID 107316713
5-methyl-2-[1-[2-(2-methylpropoxy)ethylamino]ethyl]phenol
CID 104582004
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
CID 104582213

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol?
The IUPAC name of 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol (CID 104584212) is 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol.
What is the SMILES notation for 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol?
The canonical SMILES for 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol is CSCCCCCCNC(C)c1ccc(C)cc1O.
What is the InChIKey of 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol?
The InChIKey is XESFXRBWKJMQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-13-8-9-15(16(18)12-13)14(2)17-10-6-4-5-7-11-19-3/h8-9,12,14,17-18H,4-7,10-11H2,1-3H3.
What are the key properties of 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol?
5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol has a molecular weight of 281.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol is sourced from PubChem (CID 104584212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).