propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate

C15H22N2O3 — CID 82339248

IUPACpropyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
SMILESCCCOC(=O)C(C)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O3/c1-3-7-20-15(18)11(2)17-6-8-19-14-9-12(10-16)4-5-13(14)17/h4-5,9,11H,3,6-8,10,16H2,1-2H3
InChIKeyZHRVXNKIJFSXHO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.69
Rot. Bonds5

About propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate

propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate (PubChem CID 82339248) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
PubChem CID82339248
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namepropyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
SMILESCCCOC(=O)C(C)N1CCOc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O3/c1-3-7-20-15(18)11(2)17-6-8-19-14-9-12(10-16)4-5-13(14)17/h4-5,9,11H,3,6-8,10,16H2,1-2H3
InChIKeyZHRVXNKIJFSXHO-UHFFFAOYSA-N
XLogP1.69
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate (CID 82339248) is propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate is CCCOC(=O)C(C)N1CCOc2cc(CN)ccc21.
What is the InChIKey of propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is ZHRVXNKIJFSXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-7-20-15(18)11(2)17-6-8-19-14-9-12(10-16)4-5-13(14)17/h4-5,9,11H,3,6-8,10,16H2,1-2H3.
What are the key properties of propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate?
propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 278.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 82339248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).