1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine

C16H27NO2S — CID 104518607

IUPAC1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
SMILESCCCCc1ccc(C(NCC)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-5-7-8-14-9-11-15(12-10-14)16(17-6-2)13(3)20(4,18)19/h9-13,16-17H,5-8H2,1-4H3
InChIKeyMOCUXUKDZFINEJ-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.11
Rot. Bonds8

About 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine

1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine (PubChem CID 104518607) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
PubChem CID104518607
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
SMILESCCCCc1ccc(C(NCC)C(C)S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO2S/c1-5-7-8-14-9-11-15(12-10-14)16(17-6-2)13(3)20(4,18)19/h9-13,16-17H,5-8H2,1-4H3
InChIKeyMOCUXUKDZFINEJ-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-butylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43393753
[2-methylsulfonyl-1-(4-propylphenyl)propyl]hydrazine
CID 105303830
1-(4-butylphenyl)-N,2-diethylhexan-1-amine
CID 63507624
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693
N-[2-[1-(4-butylphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208219
N-ethyl-1-(3-methylphenyl)-2-methylsulfonylpropan-1-amine
CID 115789749
1-(2,5-diethylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518885
N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
CID 103776555
1-(4-butylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 43491199
N-[1-(4-butylphenyl)ethyl]-2-methylbutan-1-amine
CID 63477867
N-ethyl-1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonylpropan-1-amine
CID 104518932
2-butylsulfonyl-N-ethyl-1-phenylpropan-1-amine
CID 64676326

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine (CID 104518607) is 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine is CCCCc1ccc(C(NCC)C(C)S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
The InChIKey is MOCUXUKDZFINEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-7-8-14-9-11-15(12-10-14)16(17-6-2)13(3)20(4,18)19/h9-13,16-17H,5-8H2,1-4H3.
What are the key properties of 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine?
1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 104518607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).