N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine

C12H19NO2S — CID 63200036

IUPACN-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
SMILESCNC(C)C(C)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S/c1-9(10(2)13-3)11-7-5-6-8-12(11)16(4,14)15/h5-10,13H,1-4H3
InChIKeyMRKDXCJDAPGOTA-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.80
Rot. Bonds4

About N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine

N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine (PubChem CID 63200036) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
PubChem CID63200036
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-methyl-3-(2-methylsulfonylphenyl)butan-2-amine
SMILESCNC(C)C(C)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C12H19NO2S/c1-9(10(2)13-3)11-7-5-6-8-12(11)16(4,14)15/h5-10,13H,1-4H3
InChIKeyMRKDXCJDAPGOTA-UHFFFAOYSA-N
XLogP1.80
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-methyl-2-methylsulfonylaniline;hydrochloride
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N-[1-(2-fluorophenyl)ethyl]-2-methylsulfonylaniline
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3-[2-(difluoromethylsulfonyl)phenyl]-N-ethylbutan-2-amine
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3-(2-methylsulfonylphenyl)pentan-2-one
CID 63196318
N-(2-methylpropyl)-2-methylsulfonylbenzenesulfonamide
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6-methyl-2-N-[1-(2-methylsulfonylphenyl)ethyl]-1,3,5-triazine-2,4-diamine
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1-methylsulfonylnaphthalene
CID 11206535
4-amino-1-(2-methylsulfonylphenyl)butane-1,2-diol
CID 171881534
1-methylsulfonyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]benzene
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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine?
The IUPAC name of N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine (CID 63200036) is N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine.
What is the SMILES notation for N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine?
The canonical SMILES for N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine is CNC(C)C(C)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine?
The InChIKey is MRKDXCJDAPGOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(10(2)13-3)11-7-5-6-8-12(11)16(4,14)15/h5-10,13H,1-4H3.
What are the key properties of N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine?
N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine has a molecular weight of 241.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-methylsulfonylphenyl)butan-2-amine is sourced from PubChem (CID 63200036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).