4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid

C14H19NO3 — CID 107150274

IUPAC4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C1COCc2ccccc21
InChIInChI=1S/C14H19NO3/c1-15(8-4-7-14(16)17)13-10-18-9-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,17)
InChIKeyLRHAZEYHYKLZBC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.05
Rot. Bonds5

About 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid

4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid (PubChem CID 107150274) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid
PubChem CID107150274
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C1COCc2ccccc21
InChIInChI=1S/C14H19NO3/c1-15(8-4-7-14(16)17)13-10-18-9-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,17)
InChIKeyLRHAZEYHYKLZBC-UHFFFAOYSA-N
XLogP2.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid?
The IUPAC name of 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid (CID 107150274) is 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C1COCc2ccccc21.
What is the InChIKey of 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid?
The InChIKey is LRHAZEYHYKLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(8-4-7-14(16)17)13-10-18-9-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid?
4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dihydro-1H-isochromen-4-yl(methyl)amino]butanoic acid is sourced from PubChem (CID 107150274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).