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

C14H23NO2S — CID 79551848

IUPACN-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCc1cc(C)cc(CNCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO2S/c1-11-6-12(2)8-13(7-11)9-15-10-14(3,4)18(5,16)17/h6-8,15H,9-10H2,1-5H3
InChIKeyBKXPTFWYCHOTLW-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.22
Rot. Bonds5

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

N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 79551848) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID79551848
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCc1cc(C)cc(CNCC(C)(C)S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO2S/c1-11-6-12(2)8-13(7-11)9-15-10-14(3,4)18(5,16)17/h6-8,15H,9-10H2,1-5H3
InChIKeyBKXPTFWYCHOTLW-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 79551848) is N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is Cc1cc(C)cc(CNCC(C)(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is BKXPTFWYCHOTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-11-6-12(2)8-13(7-11)9-15-10-14(3,4)18(5,16)17/h6-8,15H,9-10H2,1-5H3.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 79551848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).