3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid

C13H17NO3 — CID 104768885

IUPAC3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCOc2ccccc21
InChIInChI=1S/C13H17NO3/c15-13(16)5-7-14-9-10-6-8-17-12-4-2-1-3-11(10)12/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyXCXMKFABLOOHRB-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.62
Rot. Bonds5

About 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid

3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid (PubChem CID 104768885) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
PubChem CID104768885
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
SMILESO=C(O)CCNCC1CCOc2ccccc21
InChIInChI=1S/C13H17NO3/c15-13(16)5-7-14-9-10-6-8-17-12-4-2-1-3-11(10)12/h1-4,10,14H,5-9H2,(H,15,16)
InChIKeyXCXMKFABLOOHRB-UHFFFAOYSA-N
XLogP1.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.62
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

1-cyclopropyl-N-(3,4-dihydro-2H-chromen-4-ylmethyl)methanamine
CID 63708653
N-[2-(3,4-dihydro-2H-chromen-4-ylmethylamino)ethyl]cyclopropanecarboxamide
CID 115756467
2-(3,4-dihydro-2H-chromen-4-ylmethylamino)acetamide
CID 104768242
4-(3,4-dihydro-2H-chromen-4-yl)butanoic acid
CID 104772494
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115757039
N-(3,4-dihydro-2H-chromen-4-ylmethyl)acetamide
CID 110709223
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propane-1,2-diol
CID 113451136
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methoxybutan-1-amine
CID 115756534
(2R)-2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid
CID 104768961
[4-[(3,4-dihydro-2H-chromen-4-ylmethylamino)methyl]phenyl]methanol
CID 107230849
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid (CID 104768885) is 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid is O=C(O)CCNCC1CCOc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
The InChIKey is XCXMKFABLOOHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-13(16)5-7-14-9-10-6-8-17-12-4-2-1-3-11(10)12/h1-4,10,14H,5-9H2,(H,15,16).
What are the key properties of 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid?
3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoic acid is sourced from PubChem (CID 104768885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).