3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol

C12H20N2O3S — CID 69313503

IUPAC3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)CCNCCN)cc1
InChIInChI=1S/C12H20N2O3S/c1-18(16,17)11-4-2-10(3-5-11)12(15)6-8-14-9-7-13/h2-5,12,14-15H,6-9,13H2,1H3
InChIKeyMYPMTONPZJPPGA-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.06
Rot. Bonds7

About 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol

3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol (PubChem CID 69313503) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
PubChem CID69313503
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol
SMILESCS(=O)(=O)c1ccc(C(O)CCNCCN)cc1
InChIInChI=1S/C12H20N2O3S/c1-18(16,17)11-4-2-10(3-5-11)12(15)6-8-14-9-7-13/h2-5,12,14-15H,6-9,13H2,1H3
InChIKeyMYPMTONPZJPPGA-UHFFFAOYSA-N
XLogP0.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
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4-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]butanamide
CID 60909521
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
4-[3-(2-aminoethylamino)-1-hydroxypropyl]benzonitrile
CID 69313646
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-[[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]acetamide
CID 60900367
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
methyl 6-hydroxy-6-[4-(4-methylsulfonylphenyl)phenyl]hexanoate
CID 23503081
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol?
The IUPAC name of 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol (CID 69313503) is 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol.
What is the SMILES notation for 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol?
The canonical SMILES for 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol is CS(=O)(=O)c1ccc(C(O)CCNCCN)cc1.
What is the InChIKey of 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol?
The InChIKey is MYPMTONPZJPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-18(16,17)11-4-2-10(3-5-11)12(15)6-8-14-9-7-13/h2-5,12,14-15H,6-9,13H2,1H3.
What are the key properties of 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol?
3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol has a molecular weight of 272.37 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-1-(4-methylsulfonylphenyl)propan-1-ol is sourced from PubChem (CID 69313503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).