2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine

C15H25NO3S — CID 106729586

IUPAC2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CN)Cc1ccccc1OC
InChIInChI=1S/C15H25NO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12,16H2,1-2H3
InChIKeyQGSFMURPISMUBK-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.03
Rot. Bonds9

About 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine

2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine (PubChem CID 106729586) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
PubChem CID106729586
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CN)Cc1ccccc1OC
InChIInChI=1S/C15H25NO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12,16H2,1-2H3
InChIKeyQGSFMURPISMUBK-UHFFFAOYSA-N
XLogP2.03
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545
2-[(2-methoxyphenyl)methyl]undecan-1-amine
CID 63497601
4-ethylsulfonyl-1-(2-methoxyphenyl)butan-2-amine
CID 65017667
1-[2-(bromomethyl)-5-ethylsulfonylpentyl]-2-methoxybenzene
CID 66041761
1-[2-(bromomethyl)-4-methylsulfonylbutyl]-2-methoxybenzene
CID 66041153
N-[1-(2-methoxyphenyl)propan-2-yl]propane-1-sulfonamide
CID 47071877
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
1-(2-methoxyphenyl)-4-methylsulfonylbutan-2-amine
CID 62600844
3-(2-methoxyphenyl)-2-methylpropan-1-amine
CID 22024848
5-ethylsulfonyl-2-[(2-methylphenyl)methyl]pentan-1-amine
CID 65096858

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine?
The IUPAC name of 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine (CID 106729586) is 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine is CCCS(=O)(=O)CCC(CN)Cc1ccccc1OC.
What is the InChIKey of 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine?
The InChIKey is QGSFMURPISMUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-9-20(17,18)10-8-13(12-16)11-14-6-4-5-7-15(14)19-2/h4-7,13H,3,8-12,16H2,1-2H3.
What are the key properties of 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine?
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-amine is sourced from PubChem (CID 106729586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).