3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid

C15H21NO3 — CID 79229408

IUPAC3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)CC1COc2ccccc21
InChIInChI=1S/C15H21NO3/c1-3-16(8-11(2)15(17)18)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIRJDCZRZFUBEAK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.21
Rot. Bonds6

About 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid

3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 79229408) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID79229408
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)CC1COc2ccccc21
InChIInChI=1S/C15H21NO3/c1-3-16(8-11(2)15(17)18)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyIRJDCZRZFUBEAK-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]acetonitrile
CID 79226604
1-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]propan-2-ol
CID 79229669
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941
3-[(2-cyclopropylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 79982952
2-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]-2-methylpropan-1-ol
CID 113476276
2-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N-methylpropan-1-amine
CID 79229839
1-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-N-methylpropane-1,2-diamine
CID 79230396
4-[2,3-dihydro-1-benzofuran-3-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 79229653
2-(2,3-dihydro-1-benzofuran-3-ylmethylcarbamoylamino)pentanoic acid
CID 79218626

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid (CID 79229408) is 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)CC1COc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is IRJDCZRZFUBEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-16(8-11(2)15(17)18)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,11-12H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79229408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).