3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol

C11H18N2O3S — CID 102551073

IUPAC3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
SMILESCCS(=O)(=O)C(CO)C(N)c1cccc(N)c1
InChIInChI=1S/C11H18N2O3S/c1-2-17(15,16)10(7-14)11(13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2,7,12-13H2,1H3
InChIKeyRNJQZRWJFYCAGV-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.06
Rot. Bonds5

About 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol

3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol (PubChem CID 102551073) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol.

Molecular Properties

Compound Name3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
PubChem CID102551073
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
SMILESCCS(=O)(=O)C(CO)C(N)c1cccc(N)c1
InChIInChI=1S/C11H18N2O3S/c1-2-17(15,16)10(7-14)11(13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2,7,12-13H2,1H3
InChIKeyRNJQZRWJFYCAGV-UHFFFAOYSA-N
XLogP0.06
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-amino-2-methylsulfonylbutyl)aniline
CID 102551020
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CID 131093419
3-(1-chlorobutyl)aniline
CID 70127245
2-ethylsulfonyl-1-(3-methoxyphenyl)propan-1-amine
CID 82360005
2-[1-(3-aminophenyl)ethyl-propylamino]ethanol
CID 61424975
3-(4-methylpentan-2-yl)aniline
CID 15215881
1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
CID 102550424
2-(3-aminophenyl)pentanoic acid
CID 119088607
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-[1-[ethyl(2-methylbutyl)amino]ethyl]aniline
CID 79476910

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol?
The IUPAC name of 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol (CID 102551073) is 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol.
What is the SMILES notation for 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol?
The canonical SMILES for 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol is CCS(=O)(=O)C(CO)C(N)c1cccc(N)c1.
What is the InChIKey of 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol?
The InChIKey is RNJQZRWJFYCAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-2-17(15,16)10(7-14)11(13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2,7,12-13H2,1H3.
What are the key properties of 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol?
3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol has a molecular weight of 258.34 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol is sourced from PubChem (CID 102551073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).