1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine

C15H23NO3S — CID 104518874

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)C(C)S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-4-7-16-15(11(2)20(3,17)18)12-5-6-13-9-19-10-14(13)8-12/h5-6,8,11,15-16H,4,7,9-10H2,1-3H3
InChIKeyOKQDNPDUUINMAO-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.19
Rot. Bonds6

About 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 104518874) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID104518874
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc2c(c1)COC2)C(C)S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-4-7-16-15(11(2)20(3,17)18)12-5-6-13-9-19-10-14(13)8-12/h5-6,8,11,15-16H,4,7,9-10H2,1-3H3
InChIKeyOKQDNPDUUINMAO-UHFFFAOYSA-N
XLogP2.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518674
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518693
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63021290
1-(3-cyclobutylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 105053631
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991213
N-[(2-bromofuran-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 106851805
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518585
1-(1,3-dihydro-2-benzofuran-5-yl)-N-propylhex-4-yn-1-amine
CID 105037474
N-[1,3-dihydro-2-benzofuran-5-yl(thiophen-2-yl)methyl]propan-1-amine
CID 63020418

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 104518874) is 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1ccc2c(c1)COC2)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is OKQDNPDUUINMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-7-16-15(11(2)20(3,17)18)12-5-6-13-9-19-10-14(13)8-12/h5-6,8,11,15-16H,4,7,9-10H2,1-3H3.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 104518874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).