2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide

C13H20N2O3S — CID 65225020

IUPAC2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-9(2)10(8-14)13(16)15-11-6-4-5-7-12(11)19(3,17)18/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)
InChIKeySROIVQQWVPKDBI-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.26
Rot. Bonds5

About 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide

2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide (PubChem CID 65225020) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide
PubChem CID65225020
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H20N2O3S/c1-9(2)10(8-14)13(16)15-11-6-4-5-7-12(11)19(3,17)18/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)
InChIKeySROIVQQWVPKDBI-UHFFFAOYSA-N
XLogP1.26
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-methylsulfonylphenyl)propanamide
CID 43424873
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-methylbenzamide
CID 65225738
1-(1-hydroxypropan-2-yl)-3-(2-methylsulfonylphenyl)urea
CID 51080334
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-methylbutanamide
CID 65225017
2-amino-N-(2-methylsulfonylphenyl)hexanamide
CID 54928189
2-(aminomethyl)-3-methyl-N-[2-(1,2,4-triazol-1-yl)phenyl]butanamide
CID 65225295
2-amino-N-[2-(2-methylsulfonylanilino)-2-oxoethyl]acetamide
CID 60849783
2-amino-2-methyl-N-(2-methylsulfonylphenyl)propanamide
CID 61265607
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831
2-(2-methylsulfonylanilino)propanamide
CID 43402598
2-(4-chlorophenyl)sulfanyl-N-(2-methylsulfonylphenyl)propanamide
CID 134037936
2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62814873

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide (CID 65225020) is 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide is CC(C)C(CN)C(=O)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide?
The InChIKey is SROIVQQWVPKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(2)10(8-14)13(16)15-11-6-4-5-7-12(11)19(3,17)18/h4-7,9-10H,8,14H2,1-3H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide?
2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide has a molecular weight of 284.38 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 65225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).