1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine

C12H19NO3S — CID 62600844

IUPAC1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
SMILESCOc1ccccc1CC(N)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-12-6-4-3-5-10(12)9-11(13)7-8-17(2,14)15/h3-6,11H,7-9,13H2,1-2H3
InChIKeyLDTIRDUNARHFQA-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.00
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine

1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine (PubChem CID 62600844) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
PubChem CID62600844
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
SMILESCOc1ccccc1CC(N)CCS(C)(=O)=O
InChIInChI=1S/C12H19NO3S/c1-16-12-6-4-3-5-10(12)9-11(13)7-8-17(2,14)15/h3-6,11H,7-9,13H2,1-2H3
InChIKeyLDTIRDUNARHFQA-UHFFFAOYSA-N
XLogP1.00
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethylsulfonyl-1-(2-methoxyphenyl)butan-2-amine
CID 65017667
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
4-(2-methoxyphenyl)butane-1,3-diamine
CID 154072972
[1-(2-methoxyphenyl)-5-methylsulfonylpentan-2-yl]hydrazine
CID 105204960
1-(7-methoxynaphthalen-1-yl)-4-methylsulfonylbutan-2-amine
CID 115506223
1-N,1-N-diethyl-4-(2-methoxyphenyl)butane-1,3-diamine
CID 79087707
1-(2-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 62473638
1-(2-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261607
1-(2-methoxyphenyl)propan-2-amine;hydrochloride
CID 3029810
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine (CID 62600844) is 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine is COc1ccccc1CC(N)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine?
The InChIKey is LDTIRDUNARHFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-16-12-6-4-3-5-10(12)9-11(13)7-8-17(2,14)15/h3-6,11H,7-9,13H2,1-2H3.
What are the key properties of 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine?
1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine has a molecular weight of 257.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 62600844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).