N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine

C14H23NO2S — CID 115782739

IUPACN-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCNC(CC(C)C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO2S/c1-5-15-14(9-11(2)3)12-7-6-8-13(10-12)18(4,16)17/h6-8,10-11,14-15H,5,9H2,1-4H3
InChIKeyDAUJPWMGNSMOKF-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.79
Rot. Bonds6

About N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine

N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine (PubChem CID 115782739) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
PubChem CID115782739
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
SMILESCCNC(CC(C)C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H23NO2S/c1-5-15-14(9-11(2)3)12-7-6-8-13(10-12)18(4,16)17/h6-8,10-11,14-15H,5,9H2,1-4H3
InChIKeyDAUJPWMGNSMOKF-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)pentan-1-amine
CID 115846387
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N-ethyl-4-methylsulfonyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 115820906
N-ethyl-1-(3-methylsulfonylphenyl)hex-5-yn-1-amine
CID 105034083
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
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CID 154791321
N-[(4-methyl-3-pyridinyl)-(3-methylsulfonylphenyl)methyl]ethanamine
CID 105006568
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
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CID 130699454
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CID 105008924
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine (CID 115782739) is N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine is CCNC(CC(C)C)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
The InChIKey is DAUJPWMGNSMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-15-14(9-11(2)3)12-7-6-8-13(10-12)18(4,16)17/h6-8,10-11,14-15H,5,9H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine?
N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(3-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 115782739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).