2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid

C16H23NO3 — CID 104768917

IUPAC2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC1CCOc2ccccc21)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-17(16(2,3)15(18)19)11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyPDOZZQIDSHNOPJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.74
Rot. Bonds5

About 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid

2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 104768917) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID104768917
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC1CCOc2ccccc21)C(C)(C)C(=O)O
InChIInChI=1S/C16H23NO3/c1-4-17(16(2,3)15(18)19)11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyPDOZZQIDSHNOPJ-UHFFFAOYSA-N
XLogP2.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-3-N,3-N-diethyl-3-methylbutane-2,3-diamine
CID 104770463
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)-2-ethylbutanoic acid
CID 104768952
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
2-(aminomethyl)-2-(3,4-dihydro-2H-chromen-4-ylmethyl)butanoic acid
CID 106487423
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
ethyl 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]acetate
CID 115882041
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
2-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]propan-1-ol
CID 113451391
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492
1-(3,4-dihydro-2H-chromen-4-yl)pentan-2-one
CID 104769754
4-[3,4-dihydro-2H-chromen-4-ylmethyl(methyl)amino]oxolane-3-carboxylic acid
CID 104768941

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid (CID 104768917) is 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC1CCOc2ccccc21)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is PDOZZQIDSHNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-17(16(2,3)15(18)19)11-12-9-10-20-14-8-6-5-7-13(12)14/h5-8,12H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 104768917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).