1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

C16H27NO3S — CID 104518845

IUPAC1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(C)ccc1OCC)C(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-6-10-17-16(13(4)21(5,18)19)14-11-12(3)8-9-15(14)20-7-2/h8-9,11,13,16-17H,6-7,10H2,1-5H3
InChIKeyRWVZXFVNWRUNKT-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.87
Rot. Bonds8

About 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 104518845) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID104518845
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1cc(C)ccc1OCC)C(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-6-10-17-16(13(4)21(5,18)19)14-11-12(3)8-9-15(14)20-7-2/h8-9,11,13,16-17H,6-7,10H2,1-5H3
InChIKeyRWVZXFVNWRUNKT-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518718
2-ethoxy-1-(2-methoxy-5-methylphenyl)-N-propylpropan-1-amine
CID 64535027
N-[(2-bromofuran-3-yl)-(2-ethoxy-5-methylphenyl)methyl]propan-1-amine
CID 106851786
1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(2-ethoxy-5-methylphenyl)-2-(propylamino)butan-1-ol
CID 82315202
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 103394855
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(2-ethoxy-5-methylphenyl)-N,2-dimethylpentan-1-amine
CID 62303499
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(2-ethoxy-5-methylphenyl)-N,2-diethylbutan-1-amine
CID 63505527
1-(3,4-diethoxyphenyl)-N-methyl-2-methylsulfonylpropan-1-amine
CID 104518492
N-[(2-ethoxy-5-methylphenyl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 62303505

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 104518845) is 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1cc(C)ccc1OCC)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is RWVZXFVNWRUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-6-10-17-16(13(4)21(5,18)19)14-11-12(3)8-9-15(14)20-7-2/h8-9,11,13,16-17H,6-7,10H2,1-5H3.
What are the key properties of 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 104518845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).