2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol

C14H23NO3S — CID 104582622

IUPAC2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC(C)C(CO)SC)c1
InChIInChI=1S/C14H23NO3S/c1-9(15-10(2)14(8-16)19-4)12-7-11(18-3)5-6-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3
InChIKeyRMNQWWXXRQMGQT-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.16
Rot. Bonds7

About 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol

2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol (PubChem CID 104582622) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
PubChem CID104582622
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(C(C)NC(C)C(CO)SC)c1
InChIInChI=1S/C14H23NO3S/c1-9(15-10(2)14(8-16)19-4)12-7-11(18-3)5-6-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3
InChIKeyRMNQWWXXRQMGQT-UHFFFAOYSA-N
XLogP2.16
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
CID 104980961
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]propanamide
CID 43545388
(2S,3R)-3-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-methylbutan-1-ol
CID 97232591
4-methoxy-2-[1-[(2-methyl-2-methylsulfanylpropyl)amino]ethyl]phenol
CID 113429395
2-[1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81351233
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
2-[1-[1-(2,5-dimethylthiophen-3-yl)ethylamino]ethyl]-4-methoxyphenol
CID 43737447
3-[(2-fluoro-4-methoxyphenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160629
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
3-[1-(2,4-dimethoxyphenyl)ethylamino]-2-methylbutan-1-ol
CID 115722852

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol (CID 104582622) is 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol is COc1ccc(O)c(C(C)NC(C)C(CO)SC)c1.
What is the InChIKey of 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol?
The InChIKey is RMNQWWXXRQMGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(15-10(2)14(8-16)19-4)12-7-11(18-3)5-6-13(12)17/h5-7,9-10,14-17H,8H2,1-4H3.
What are the key properties of 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol?
2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol has a molecular weight of 285.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol is sourced from PubChem (CID 104582622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).