2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol

C13H21NO3S — CID 83926423

IUPAC2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)C(CN)CO
InChIInChI=1S/C13H21NO3S/c1-10(12(8-14)9-15)6-11-4-3-5-13(7-11)18(2,16)17/h3-5,7,10,12,15H,6,8-9,14H2,1-2H3
InChIKeyXLSMUYIUUQFXEA-UHFFFAOYSA-N
MW271.38 g/mol
LogP0.84
Rot. Bonds6

About 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol

2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol (PubChem CID 83926423) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
PubChem CID83926423
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol
SMILESCC(Cc1cccc(S(C)(=O)=O)c1)C(CN)CO
InChIInChI=1S/C13H21NO3S/c1-10(12(8-14)9-15)6-11-4-3-5-13(7-11)18(2,16)17/h3-5,7,10,12,15H,6,8-9,14H2,1-2H3
InChIKeyXLSMUYIUUQFXEA-UHFFFAOYSA-N
XLogP0.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol 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

2-(aminomethyl)-3-methyl-4-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926926
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
1-(2-methylpent-3-ynyl)-3-methylsulfonylbenzene
CID 83926478
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
CID 123390478
5-(3-methylsulfonylphenyl)pentan-2-amine
CID 83926465
(2S)-2-(methylideneamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 129141679
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol (CID 83926423) is 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol is CC(Cc1cccc(S(C)(=O)=O)c1)C(CN)CO.
What is the InChIKey of 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol?
The InChIKey is XLSMUYIUUQFXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(12(8-14)9-15)6-11-4-3-5-13(7-11)18(2,16)17/h3-5,7,10,12,15H,6,8-9,14H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol?
2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol has a molecular weight of 271.38 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-4-(3-methylsulfonylphenyl)butan-1-ol is sourced from PubChem (CID 83926423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).