N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine

C13H21NO2S — CID 64675645

IUPACN-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCC(CS(=O)(=O)Cc1cccc(C)c1)NC
InChIInChI=1S/C13H21NO2S/c1-4-13(14-3)10-17(15,16)9-12-7-5-6-11(2)8-12/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyRXSMUTCPQWPPQE-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.91
Rot. Bonds6

About N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine

N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine (PubChem CID 64675645) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
PubChem CID64675645
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCC(CS(=O)(=O)Cc1cccc(C)c1)NC
InChIInChI=1S/C13H21NO2S/c1-4-13(14-3)10-17(15,16)9-12-7-5-6-11(2)8-12/h5-8,13-14H,4,9-10H2,1-3H3
InChIKeyRXSMUTCPQWPPQE-UHFFFAOYSA-N
XLogP1.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-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

N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
1-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 104754194
1-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 64674060
N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64674454
2-[(3-methylphenyl)methylsulfonyl]acetaldehyde
CID 66221981
1-[(3,5-dimethylphenyl)methylsulfonyl]-3-methoxy-N-methylpropan-2-amine
CID 107508858
1-ethylsulfonyl-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 113350740
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
N,5-dimethyl-1-(3-methylphenyl)heptan-3-amine
CID 105138418
(2S)-1-[(3-methylphenyl)methylsulfonyl]-3-pyrazol-1-ylpropan-2-ol
CID 95141755
1-(2,4-difluorophenyl)-2-[(3-methylphenyl)methylsulfonyl]ethanol
CID 47559569
N-methyl-1-(3-methylphenoxy)butan-2-amine
CID 62038283

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine (CID 64675645) is N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine is CCC(CS(=O)(=O)Cc1cccc(C)c1)NC.
What is the InChIKey of N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine?
The InChIKey is RXSMUTCPQWPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-13(14-3)10-17(15,16)9-12-7-5-6-11(2)8-12/h5-8,13-14H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine?
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine has a molecular weight of 255.38 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 64675645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).