(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C13H21NO4S — CID 124625423

IUPAC(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCS(=O)(=O)CCOCCN[C@@H]1CCCc2occc21
InChIInChI=1S/C13H21NO4S/c1-19(15,16)10-9-17-8-6-14-12-3-2-4-13-11(12)5-7-18-13/h5,7,12,14H,2-4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyFXFSOKMNKNVCKJ-GFCCVEGCSA-N
MW287.38 g/mol
LogP1.31
Rot. Bonds7

About (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 124625423) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound Name(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID124625423
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCS(=O)(=O)CCOCCN[C@@H]1CCCc2occc21
InChIInChI=1S/C13H21NO4S/c1-19(15,16)10-9-17-8-6-14-12-3-2-4-13-11(12)5-7-18-13/h5,7,12,14H,2-4,6,8-10H2,1H3/t12-/m1/s1
InChIKeyFXFSOKMNKNVCKJ-GFCCVEGCSA-N
XLogP1.31
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315171
N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
CID 113315133
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
(4R)-N-(2-pyridin-3-yloxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 99778869
N-(2-methoxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104759614
N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 107094031
N-(3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115465990
N-(2,3-dimethoxypropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 107093981
N-[2-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]pyridine-3-sulfonamide
CID 99837876

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 124625423) is (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CS(=O)(=O)CCOCCN[C@@H]1CCCc2occc21.
What is the InChIKey of (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is FXFSOKMNKNVCKJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-19(15,16)10-9-17-8-6-14-12-3-2-4-13-11(12)5-7-18-13/h5,7,12,14H,2-4,6,8-10H2,1H3/t12-/m1/s1.
What are the key properties of (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
(4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 287.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(2-methylsulfonylethoxy)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 124625423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).