N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide

C12H18N2O3S — CID 54895428

IUPACN-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCNCc1cccc(NC(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c1-13-9-10-4-3-5-11(8-10)14-12(15)6-7-18(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3,(H,14,15)
InChIKeyKTQLCLLGCQCSJV-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.78
Rot. Bonds6

About N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide

N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide (PubChem CID 54895428) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide
PubChem CID54895428
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide
SMILESCNCc1cccc(NC(=O)CCS(C)(=O)=O)c1
InChIInChI=1S/C12H18N2O3S/c1-13-9-10-4-3-5-11(8-10)14-12(15)6-7-18(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3,(H,14,15)
InChIKeyKTQLCLLGCQCSJV-UHFFFAOYSA-N
XLogP0.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-methylsulfonylpropanoylamino)phenyl]propanoic acid
CID 115339297
N-[3-(ethylaminomethyl)phenyl]-4-methylsulfonylbutanamide
CID 119438658
4-hydroxy-N-[3-(methylaminomethyl)phenyl]pentanamide
CID 79192534
N-[3-(methylaminomethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 62388896
3-(4-methoxyphenyl)-N-[3-(methylaminomethyl)phenyl]propanamide
CID 119441047
2-ethoxy-N-[3-(methylaminomethyl)phenyl]acetamide;hydrochloride
CID 119441041
N-(3-aminophenyl)-3-(2-methylsulfonylethylsulfonyl)propanamide
CID 63658124
3,4,4-trimethyl-N-[3-(methylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119440969
2-(2,5-difluorophenyl)-N-[3-(methylaminomethyl)phenyl]acetamide
CID 84589209
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
2,6-difluoro-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601976
2-[carboxymethyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]acetic acid
CID 63646129

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide (CID 54895428) is N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide is CNCc1cccc(NC(=O)CCS(C)(=O)=O)c1.
What is the InChIKey of N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide?
The InChIKey is KTQLCLLGCQCSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-13-9-10-4-3-5-11(8-10)14-12(15)6-7-18(2,16)17/h3-5,8,13H,6-7,9H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide?
N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide has a molecular weight of 270.35 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylaminomethyl)phenyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 54895428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).