2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid

C15H21NO3 — CID 122036768

IUPAC2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)16(2)8-3-4-12-5-6-14-13(10-12)7-9-19-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyMXAYDPCLLYHNMA-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.96
Rot. Bonds6

About 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid

2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid (PubChem CID 122036768) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
PubChem CID122036768
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)16(2)8-3-4-12-5-6-14-13(10-12)7-9-19-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyMXAYDPCLLYHNMA-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
2-[2-(2,3-dihydro-1H-inden-5-yl)ethyl-methylamino]propanoic acid
CID 117042005
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
5-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylpentan-1-one
CID 65441462

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid (CID 122036768) is 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid is CC(C(=O)O)N(C)CCCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid?
The InChIKey is MXAYDPCLLYHNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(15(17)18)16(2)8-3-4-12-5-6-14-13(10-12)7-9-19-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid?
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid is sourced from PubChem (CID 122036768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).