2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol

C13H22N2O3S — CID 83926432

IUPAC2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
SMILESCN(C)CCC(N)C(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-15(2)8-7-12(14)13(16)10-5-4-6-11(9-10)19(3,17)18/h4-6,9,12-13,16H,7-8,14H2,1-3H3
InChIKeyKWINWDSOYXFJJB-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.40
Rot. Bonds6

About 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol

2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol (PubChem CID 83926432) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
PubChem CID83926432
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol
SMILESCN(C)CCC(N)C(O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H22N2O3S/c1-15(2)8-7-12(14)13(16)10-5-4-6-11(9-10)19(3,17)18/h4-6,9,12-13,16H,7-8,14H2,1-3H3
InChIKeyKWINWDSOYXFJJB-UHFFFAOYSA-N
XLogP0.40
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-amino-4-(dimethylamino)-1-hydroxybutyl]phenol
CID 83930273
2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926931
N-(3-amino-4-methylpentyl)-N-methyl-3-methylsulfonylbenzamide
CID 81485805
2-amino-1-(3-propylsulfonylphenyl)butane-1,4-diol
CID 83926687
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
2-amino-4-(dimethylamino)-1-pyridin-3-ylbutan-1-ol
CID 83929772
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
3-amino-3-(3-methylsulfonylphenyl)propanoic acid
CID 117359940
1-(3-methylsulfonylphenyl)heptan-1-ol
CID 115783497
1-(3-methylsulfonylphenyl)nonan-1-ol
CID 115784026
1-(3-methylsulfonylphenyl)-2-phenylethanol
CID 114976498

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol?
The IUPAC name of 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol (CID 83926432) is 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol is CN(C)CCC(N)C(O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol?
The InChIKey is KWINWDSOYXFJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-15(2)8-7-12(14)13(16)10-5-4-6-11(9-10)19(3,17)18/h4-6,9,12-13,16H,7-8,14H2,1-3H3.
What are the key properties of 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol?
2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(dimethylamino)-1-(3-methylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 83926432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).