2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol

C11H17NO3S — CID 115978630

IUPAC2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCOc1cc(CNCCS(C)=O)ccc1O
InChIInChI=1S/C11H17NO3S/c1-15-11-7-9(3-4-10(11)13)8-12-5-6-16(2)14/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKeyBULPJJMGHPUJEN-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.87
Rot. Bonds6

About 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol

2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol (PubChem CID 115978630) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
PubChem CID115978630
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCOc1cc(CNCCS(C)=O)ccc1O
InChIInChI=1S/C11H17NO3S/c1-15-11-7-9(3-4-10(11)13)8-12-5-6-16(2)14/h3-4,7,12-13H,5-6,8H2,1-2H3
InChIKeyBULPJJMGHPUJEN-UHFFFAOYSA-N
XLogP0.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632567
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335720
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28657716
4-[[(4-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 60735101
4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
CID 103953827

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol?
The IUPAC name of 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol (CID 115978630) is 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol is COc1cc(CNCCS(C)=O)ccc1O.
What is the InChIKey of 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol?
The InChIKey is BULPJJMGHPUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-15-11-7-9(3-4-10(11)13)8-12-5-6-16(2)14/h3-4,7,12-13H,5-6,8H2,1-2H3.
What are the key properties of 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol?
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol has a molecular weight of 243.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol is sourced from PubChem (CID 115978630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).