1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine

C13H21NO2S — CID 64676399

IUPAC1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine
SMILESCc1ccc(C)c(C(N)CS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-9(2)17(15,16)8-13(14)12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyWWZJKXOSQQNCLL-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.13
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine

1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine (PubChem CID 64676399) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine
PubChem CID64676399
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine
SMILESCc1ccc(C)c(C(N)CS(=O)(=O)C(C)C)c1
InChIInChI=1S/C13H21NO2S/c1-9(2)17(15,16)8-13(14)12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyWWZJKXOSQQNCLL-UHFFFAOYSA-N
XLogP2.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(2-methylpropylsulfonyl)ethanamine
CID 64646620
1-(2,5-dimethylphenyl)-2-(2-methylbutylsulfonyl)ethanamine
CID 107759819
1-(2,5-dimethylphenyl)-2-ethylsulfonylpropan-1-amine
CID 82360034
1-(2,5-dimethylphenyl)butane-1,3-diamine
CID 116933200
1-(2,5-dimethylphenyl)-4-methylpentan-1-amine
CID 43100717
2-chloro-1-(2,5-dimethylphenyl)ethanamine
CID 116937497
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
4-amino-4-(2,5-dimethylphenyl)-2-methylbutanoic acid
CID 116938367
2-amino-2-(2,5-dimethylphenyl)acetaldehyde
CID 116938991
2-butan-2-ylsulfonyl-1-(2,5-dimethylphenyl)-N-ethylethanamine
CID 64647483
(4R)-4-amino-4-(2,5-dimethylphenyl)butan-1-ol
CID 55265559

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine (CID 64676399) is 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine is Cc1ccc(C)c(C(N)CS(=O)(=O)C(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine?
The InChIKey is WWZJKXOSQQNCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)17(15,16)8-13(14)12-7-10(3)5-6-11(12)4/h5-7,9,13H,8,14H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine?
1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine has a molecular weight of 255.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-propan-2-ylsulfonylethanamine is sourced from PubChem (CID 64676399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).