N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine

C13H21NO2S — CID 54957844

IUPACN-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(C)c(CNCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO2S/c1-11-5-6-12(2)13(9-11)10-14-7-4-8-17(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyAOAIUERFKQWXFD-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.83
Rot. Bonds6

About N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine

N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54957844) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID54957844
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(C)c(CNCCCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO2S/c1-11-5-6-12(2)13(9-11)10-14-7-4-8-17(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3
InChIKeyAOAIUERFKQWXFD-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
CID 107844719
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
1-(2,5-dimethylphenyl)-5-methylsulfonyl-N-propylpentan-2-amine
CID 115820693
N-[(4-bromo-2-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904757
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
1-(4-bromophenyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 54957738
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
2-fluoro-4-methyl-N-(3-methylsulfonylpropyl)aniline
CID 63190667

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine (CID 54957844) is N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine is Cc1ccc(C)c(CNCCCS(C)(=O)=O)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is AOAIUERFKQWXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-11-5-6-12(2)13(9-11)10-14-7-4-8-17(3,15)16/h5-6,9,14H,4,7-8,10H2,1-3H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54957844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).