4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one

C13H17NO2 — CID 115235717

IUPAC4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
SMILESCC(=O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H17NO2/c1-10(15)4-6-14-9-11-2-3-13-12(8-11)5-7-16-13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPQYLOYRXJVKKRB-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.69
Rot. Bonds5

About 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one

4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one (PubChem CID 115235717) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
PubChem CID115235717
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
SMILESCC(=O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C13H17NO2/c1-10(15)4-6-14-9-11-2-3-13-12(8-11)5-7-16-13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyPQYLOYRXJVKKRB-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)hexan-1-amine
CID 43804174
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923166
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 60923933
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
CID 154785586
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one (CID 115235717) is 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one is CC(=O)CCNCc1ccc2c(c1)CCO2.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one?
The InChIKey is PQYLOYRXJVKKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)4-6-14-9-11-2-3-13-12(8-11)5-7-16-13/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one?
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one has a molecular weight of 219.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one is sourced from PubChem (CID 115235717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).