3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid

C14H19NO3 — CID 15027459

IUPAC3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCC1COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c16-14(17)6-8-15-7-5-11-9-12-3-1-2-4-13(12)18-10-11/h1-4,11,15H,5-10H2,(H,16,17)
InChIKeyMRDAOOCMUJEVER-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.69
Rot. Bonds6

About 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid

3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid (PubChem CID 15027459) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid
PubChem CID15027459
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid
SMILESO=C(O)CCNCCC1COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c16-14(17)6-8-15-7-5-11-9-12-3-1-2-4-13(12)18-10-11/h1-4,11,15H,5-10H2,(H,16,17)
InChIKeyMRDAOOCMUJEVER-UHFFFAOYSA-N
XLogP1.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-(3,4-dihydro-2H-chromen-3-yl)decanoic acid
CID 150575494
ethyl 4-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]butanoate
CID 14838465
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
2-(3,4-dihydro-2H-chromen-3-yl)acetaldehyde
CID 142734505
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
6-(3,4-dihydro-2H-chromene-3-carbonylamino)hexanoic acid
CID 43241983
1-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[(2S)-2-hydroxy-2-phenylethyl]urea
CID 94151870
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
1-benzhydryl-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55769875
2-methoxyethyl 2-(3,4-dihydro-2H-chromen-3-yl)acetate
CID 142636437
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid?
The IUPAC name of 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid (CID 15027459) is 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid is O=C(O)CCNCCC1COc2ccccc2C1.
What is the InChIKey of 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid?
The InChIKey is MRDAOOCMUJEVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-14(17)6-8-15-7-5-11-9-12-3-1-2-4-13(12)18-10-11/h1-4,11,15H,5-10H2,(H,16,17).
What are the key properties of 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid?
3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-2H-chromen-3-yl)ethylamino]propanoic acid is sourced from PubChem (CID 15027459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).