(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine

C18H26N2O3S — CID 99776739

IUPAC(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine
SMILESCC(C)[C@@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cc2ccccc2o1
InChIInChI=1S/C18H26N2O3S/c1-13(2)18(17-11-14-7-4-5-9-16(14)23-17)19-12-15-8-6-10-20(15)24(3,21)22/h4-5,7,9,11,13,15,18-19H,6,8,10,12H2,1-3H3/t15-,18-/m1/s1
InChIKeySLBJXZFXVZRWAH-CRAIPNDOSA-N
MW350.48 g/mol
LogP3.14
Rot. Bonds6

About (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine

(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine (PubChem CID 99776739) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine
PubChem CID99776739
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine
SMILESCC(C)[C@@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cc2ccccc2o1
InChIInChI=1S/C18H26N2O3S/c1-13(2)18(17-11-14-7-4-5-9-16(14)23-17)19-12-15-8-6-10-20(15)24(3,21)22/h4-5,7,9,11,13,15,18-19H,6,8,10,12H2,1-3H3/t15-,18-/m1/s1
InChIKeySLBJXZFXVZRWAH-CRAIPNDOSA-N
XLogP3.14
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine?
The IUPAC name of (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine (CID 99776739) is (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine?
The canonical SMILES for (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine is CC(C)[C@@H](NC[C@H]1CCCN1S(C)(=O)=O)c1cc2ccccc2o1.
What is the InChIKey of (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine?
The InChIKey is SLBJXZFXVZRWAH-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(2)18(17-11-14-7-4-5-9-16(14)23-17)19-12-15-8-6-10-20(15)24(3,21)22/h4-5,7,9,11,13,15,18-19H,6,8,10,12H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine?
(1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine has a molecular weight of 350.48 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-benzofuran-2-yl)-2-methyl-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 99776739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).