2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

C15H22N2O3 — CID 82345860

IUPAC2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C15H22N2O3/c1-4-11(15(18)19)17-8-13(9(2)3)20-12-7-5-6-10(16)14(12)17/h5-7,9,11,13H,4,8,16H2,1-3H3,(H,18,19)
InChIKeyQDRFCTWTYJKRAK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.36
Rot. Bonds4

About 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid

2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82345860) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82345860
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CC(C(C)C)Oc2cccc(N)c21
InChIInChI=1S/C15H22N2O3/c1-4-11(15(18)19)17-8-13(9(2)3)20-12-7-5-6-10(16)14(12)17/h5-7,9,11,13H,4,8,16H2,1-3H3,(H,18,19)
InChIKeyQDRFCTWTYJKRAK-UHFFFAOYSA-N
XLogP2.36
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-propan-2-yl-4-propyl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345869
4-(3-methylbutyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345878
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82346034
2-(5-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-phenylacetic acid
CID 82345687
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-ethyl-4-methyl-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345735
ethyl 2-(5-amino-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82345714
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
5-amino-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346236
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82346033
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid (CID 82345860) is 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1CC(C(C)C)Oc2cccc(N)c21.
What is the InChIKey of 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is QDRFCTWTYJKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-11(15(18)19)17-8-13(9(2)3)20-12-7-5-6-10(16)14(12)17/h5-7,9,11,13H,4,8,16H2,1-3H3,(H,18,19).
What are the key properties of 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid?
2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82345860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).