N-[(4-methylsulfonylphenyl)methyl]butan-2-amine

C12H19NO2S — CID 61068227

IUPACN-[(4-methylsulfonylphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-4-10(2)13-9-11-5-7-12(8-6-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWWYIITAJQYRMHV-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.98
Rot. Bonds5

About N-[(4-methylsulfonylphenyl)methyl]butan-2-amine

N-[(4-methylsulfonylphenyl)methyl]butan-2-amine (PubChem CID 61068227) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]butan-2-amine
PubChem CID61068227
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-4-10(2)13-9-11-5-7-12(8-6-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWWYIITAJQYRMHV-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61066956
N-[(4-ethylphenyl)methyl]butan-2-amine;hydrochloride
CID 17291451
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263
N-ethyl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61068703
2-[(4-methylsulfonylphenyl)methylamino]-N-propylpropanamide
CID 61068547
(2R)-N-[[4-(2-methylpropyl)phenyl]methyl]butan-2-amine
CID 94682877
N-[(4-propan-2-ylphenyl)methyl]butan-2-amine
CID 4723370
N-[[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60853947
N-[(4-methylsulfonylphenyl)methyl]-1-piperidin-2-ylpropan-2-amine
CID 79538390
(2S)-3-hydroxy-2-[(4-methylsulfonylphenyl)methylamino]propanoic acid
CID 175923700
1-ethyl-4-methylsulfonylbenzene
CID 143759723

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]butan-2-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]butan-2-amine (CID 61068227) is N-[(4-methylsulfonylphenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]butan-2-amine is CCC(C)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]butan-2-amine?
The InChIKey is WWYIITAJQYRMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-4-10(2)13-9-11-5-7-12(8-6-11)16(3,14)15/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]butan-2-amine?
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine has a molecular weight of 241.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 61068227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).