2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol

C13H21NO4S — CID 64807315

IUPAC2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
SMILESCC(N)(CO)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S/c1-13(14,10-15)8-3-9-18-11-4-6-12(7-5-11)19(2,16)17/h4-7,15H,3,8-10,14H2,1-2H3
InChIKeyNDVVGNYMLVTIBW-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.96
Rot. Bonds7

About 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol

2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol (PubChem CID 64807315) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
PubChem CID64807315
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol
SMILESCC(N)(CO)CCCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO4S/c1-13(14,10-15)8-3-9-18-11-4-6-12(7-5-11)19(2,16)17/h4-7,15H,3,8-10,14H2,1-2H3
InChIKeyNDVVGNYMLVTIBW-UHFFFAOYSA-N
XLogP0.96
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
2,2-dimethyl-6-(4-methylsulfonylphenoxy)hexan-1-amine
CID 106708655
6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
2-amino-2-methyl-6-phenoxyhexan-1-ol
CID 64803768
2-amino-2-methyl-6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 64804948
2-amino-4-(4-tert-butylphenoxy)-2-methylbutan-1-ol
CID 64802066
3-methyl-3-(4-methylsulfonylphenoxy)butan-1-ol
CID 139638640
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-4-(113C)methylsulfonylbenzene
CID 54588144
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
(2R)-2-amino-2-methyl-4-[4-(4,4,5,5,5-pentafluoropentoxy)phenyl]butan-1-ol;hydrochloride
CID 86606737

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol?
The IUPAC name of 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol (CID 64807315) is 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol?
The canonical SMILES for 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol is CC(N)(CO)CCCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol?
The InChIKey is NDVVGNYMLVTIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-13(14,10-15)8-3-9-18-11-4-6-12(7-5-11)19(2,16)17/h4-7,15H,3,8-10,14H2,1-2H3.
What are the key properties of 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol?
2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol has a molecular weight of 287.38 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-5-(4-methylsulfonylphenoxy)pentan-1-ol is sourced from PubChem (CID 64807315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).