2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid

C13H18N2O3 — CID 82261439

IUPAC2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
SMILESCC(NCCc1ccc2c(c1)NCCO2)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(13(16)17)14-5-4-10-2-3-12-11(8-10)15-6-7-18-12/h2-3,8-9,14-15H,4-7H2,1H3,(H,16,17)
InChIKeyXUNWIYMPDFKZPZ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.10
Rot. Bonds5

About 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid

2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid (PubChem CID 82261439) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
PubChem CID82261439
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
SMILESCC(NCCc1ccc2c(c1)NCCO2)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-9(13(16)17)14-5-4-10-2-3-12-11(8-10)15-6-7-18-12/h2-3,8-9,14-15H,4-7H2,1H3,(H,16,17)
InChIKeyXUNWIYMPDFKZPZ-UHFFFAOYSA-N
XLogP1.10
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
CID 82261323
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82261464
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-ylamino]propan-2-ol
CID 82261379
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 82261463
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82261274
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
CID 82261282
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
2-[benzyl(propan-2-yl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260672
2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl-ethylamino]ethanol
CID 82071470

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid (CID 82261439) is 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid is CC(NCCc1ccc2c(c1)NCCO2)C(=O)O.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
The InChIKey is XUNWIYMPDFKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(13(16)17)14-5-4-10-2-3-12-11(8-10)15-6-7-18-12/h2-3,8-9,14-15H,4-7H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid?
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid is sourced from PubChem (CID 82261439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).