3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide

C13H20N2O2S — CID 113487169

IUPAC3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1cccc(CCN)c1
InChIInChI=1S/C13H20N2O2S/c1-18(17)9-3-8-15-13(16)12-5-2-4-11(10-12)6-7-14/h2,4-5,10H,3,6-9,14H2,1H3,(H,15,16)
InChIKeyGJXSQNZKBYBMOS-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.69
Rot. Bonds7

About 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide

3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide (PubChem CID 113487169) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide
PubChem CID113487169
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide
SMILESCS(=O)CCCNC(=O)c1cccc(CCN)c1
InChIInChI=1S/C13H20N2O2S/c1-18(17)9-3-8-15-13(16)12-5-2-4-11(10-12)6-7-14/h2,4-5,10H,3,6-9,14H2,1H3,(H,15,16)
InChIKeyGJXSQNZKBYBMOS-UHFFFAOYSA-N
XLogP0.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
3-(2-aminoethyl)-N-(2-ethoxyethyl)benzamide
CID 55090903
3-(2-aminoethyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 62592960
3-(2-aminoethyl)-N-[2-(ethylsulfamoyl)ethyl]benzamide
CID 106333123
N-(3-aminopropyl)-3-[(dimethylamino)methyl]benzamide
CID 84613738
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2-aminoethyl)benzamide
CID 106274758
3-(2-phenylethyl)-N-propylbenzamide
CID 67214540
3,5-dihydroxy-N-(3-methylsulfinylpropyl)benzamide
CID 103895676
3-(2-aminoethyl)-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79551523
3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
N-butyl-3-(4-hydroxybutyl)benzamide
CID 54320849
3-amino-4-methoxy-N-(3-methylsulfinylpropyl)benzamide
CID 113487114

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide?
The IUPAC name of 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide (CID 113487169) is 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide.
What is the SMILES notation for 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide?
The canonical SMILES for 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide is CS(=O)CCCNC(=O)c1cccc(CCN)c1.
What is the InChIKey of 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide?
The InChIKey is GJXSQNZKBYBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18(17)9-3-8-15-13(16)12-5-2-4-11(10-12)6-7-14/h2,4-5,10H,3,6-9,14H2,1H3,(H,15,16).
What are the key properties of 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide?
3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide has a molecular weight of 268.38 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-(3-methylsulfinylpropyl)benzamide is sourced from PubChem (CID 113487169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).