4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid

C15H21NO3 — CID 115220019

IUPAC4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-11(7-15(17)18)9-16(2)10-12-3-4-14-13(8-12)5-6-19-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,17,18)
InChIKeyLCSGHCZXNBCQTJ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.16
Rot. Bonds6

About 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid

4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid (PubChem CID 115220019) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
PubChem CID115220019
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-11(7-15(17)18)9-16(2)10-12-3-4-14-13(8-12)5-6-19-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,17,18)
InChIKeyLCSGHCZXNBCQTJ-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250940
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
CID 66114817
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
5-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-5-oxopentanoic acid
CID 62965231
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
4-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylpentanamide
CID 115156754
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid (CID 115220019) is 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid is CC(CC(=O)O)CN(C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid?
The InChIKey is LCSGHCZXNBCQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(7-15(17)18)9-16(2)10-12-3-4-14-13(8-12)5-6-19-14/h3-4,8,11H,5-7,9-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid?
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.16, 6 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-ylmethyl(methyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 115220019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).