(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine

C17H26N2O3S — CID 124740462

IUPAC(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H26N2O3S/c1-3-14-12-19(23(2,20)21)8-6-16(14)18-11-13-4-5-17-15(10-13)7-9-22-17/h4-5,10,14,16,18H,3,6-9,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyUTIKFYSCXWOELP-GDBMZVCRSA-N
MW338.47 g/mol
LogP1.77
Rot. Bonds5

About (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine

(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine (PubChem CID 124740462) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
PubChem CID124740462
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine
SMILESCC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2
InChIInChI=1S/C17H26N2O3S/c1-3-14-12-19(23(2,20)21)8-6-16(14)18-11-13-4-5-17-15(10-13)7-9-22-17/h4-5,10,14,16,18H,3,6-9,11-12H2,1-2H3/t14-,16-/m1/s1
InChIKeyUTIKFYSCXWOELP-GDBMZVCRSA-N
XLogP1.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-ethyl-N-[(4-methoxyphenyl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 97026929
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-2-methylcyclopentan-1-amine
CID 64922539
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
cyclopropyl-[(3R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-ethylpiperidin-1-yl]methanone
CID 97097463
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)methanesulfonamide
CID 110787105
3-ethyl-N-[(1-ethylimidazol-2-yl)methyl]-1-methylsulfonylpiperidin-4-amine
CID 71927317
(2R,3S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 128973879
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112731894
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 60923933
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The IUPAC name of (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine (CID 124740462) is (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine.
What is the SMILES notation for (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The canonical SMILES for (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine is CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2.
What is the InChIKey of (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine?
The InChIKey is UTIKFYSCXWOELP-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-14-12-19(23(2,20)21)8-6-16(14)18-11-13-4-5-17-15(10-13)7-9-22-17/h4-5,10,14,16,18H,3,6-9,11-12H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine?
(3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine has a molecular weight of 338.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethyl-1-methylsulfonylpiperidin-4-amine is sourced from PubChem (CID 124740462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).