5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one

C17H18N2O2 — CID 82346075

IUPAC5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
SMILESNc1cccc2c1N(CCCc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H18N2O2/c18-14-9-4-10-15-17(14)19(16(20)12-21-15)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12,18H2
InChIKeyQBWURXSYKRWYQY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.63
Rot. Bonds4

About 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one

5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one (PubChem CID 82346075) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
PubChem CID82346075
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
SMILESNc1cccc2c1N(CCCc1ccccc1)C(=O)CO2
InChIInChI=1S/C17H18N2O2/c18-14-9-4-10-15-17(14)19(16(20)12-21-15)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12,18H2
InChIKeyQBWURXSYKRWYQY-UHFFFAOYSA-N
XLogP2.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one (CID 82346075) is 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one is Nc1cccc2c1N(CCCc1ccccc1)C(=O)CO2.
What is the InChIKey of 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is QBWURXSYKRWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c18-14-9-4-10-15-17(14)19(16(20)12-21-15)11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10H,5,8,11-12,18H2.
What are the key properties of 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one?
5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).