3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid

C15H21NO2 — CID 65061323

IUPAC3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-16(10-11(2)15(17)18)14-9-8-12-6-4-5-7-13(12)14/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyLJPCRHKOOFTRNQ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.72
Rot. Bonds5

About 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid

3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 65061323) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid
PubChem CID65061323
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C1CCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-3-16(10-11(2)15(17)18)14-9-8-12-6-4-5-7-13(12)14/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyLJPCRHKOOFTRNQ-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid (CID 65061323) is 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C1CCc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is LJPCRHKOOFTRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-16(10-11(2)15(17)18)14-9-8-12-6-4-5-7-13(12)14/h4-7,11,14H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid?
3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65061323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).