5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol

C12H19NO4S — CID 61262890

IUPAC5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCOc1ccc(CNCCCS(C)(=O)=O)c(O)c1
InChIInChI=1S/C12H19NO4S/c1-17-11-5-4-10(12(14)8-11)9-13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7,9H2,1-2H3
InChIKeySSFHSUHIGNAVFW-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.93
Rot. Bonds7

About 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol

5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol (PubChem CID 61262890) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
PubChem CID61262890
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Name5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCOc1ccc(CNCCCS(C)(=O)=O)c(O)c1
InChIInChI=1S/C12H19NO4S/c1-17-11-5-4-10(12(14)8-11)9-13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7,9H2,1-2H3
InChIKeySSFHSUHIGNAVFW-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
CID 106840604
2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958
2-[(4-hydroxypentylamino)methyl]-5-methoxyphenol
CID 107267668
5-methoxy-2-[(4-methylpentylamino)methyl]phenol
CID 61263266
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
2-[(3-cyclopropylpropylamino)methyl]-5-methoxyphenol
CID 115639474
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747
2-[(cyclopropylmethylamino)methyl]-5-methoxyphenol
CID 61268390
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
2-hydroxy-N-[2-[(2-hydroxy-4-methoxyphenyl)methylamino]ethyl]benzamide;manganese
CID 67559134
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol?
The IUPAC name of 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol (CID 61262890) is 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol?
The canonical SMILES for 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol is COc1ccc(CNCCCS(C)(=O)=O)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol?
The InChIKey is SSFHSUHIGNAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-17-11-5-4-10(12(14)8-11)9-13-6-3-7-18(2,15)16/h4-5,8,13-14H,3,6-7,9H2,1-2H3.
What are the key properties of 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol?
5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol has a molecular weight of 273.35 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol is sourced from PubChem (CID 61262890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).