N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine

C13H21NO2S — CID 82550554

IUPACN-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyUCQOGXPGPKBYLN-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.23
Rot. Bonds6

About N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine

N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine (PubChem CID 82550554) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
PubChem CID82550554
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(S(=O)(=O)CC(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyUCQOGXPGPKBYLN-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine (CID 82550554) is N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine is CCNCc1ccc(S(=O)(=O)CC(C)C)cc1.
What is the InChIKey of N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine?
The InChIKey is UCQOGXPGPKBYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-14-9-12-5-7-13(8-6-12)17(15,16)10-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine?
N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine has a molecular weight of 255.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylpropylsulfonyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 82550554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).