2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine

C22H20N2O2 — CID 90790592

IUPAC2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine
SMILESNCc1ccccc1.O=c1oc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H11NO2.C7H9N/c17-15-12-8-4-5-9-13(12)16-14(18-15)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-9H,10H2;1-5H,6,8H2
InChIKeyAQISCIRTNQABAH-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.92
Rot. Bonds3

About 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine

2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine (PubChem CID 90790592) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine.

Molecular Properties

Compound Name2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine
PubChem CID90790592
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine
SMILESNCc1ccccc1.O=c1oc(Cc2ccccc2)nc2ccccc12
InChIInChI=1S/C15H11NO2.C7H9N/c17-15-12-8-4-5-9-13(12)16-14(18-15)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-9H,10H2;1-5H,6,8H2
InChIKeyAQISCIRTNQABAH-UHFFFAOYSA-N
XLogP3.92
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine?
The IUPAC name of 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine (CID 90790592) is 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine.
What is the SMILES notation for 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine?
The canonical SMILES for 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine is NCc1ccccc1.O=c1oc(Cc2ccccc2)nc2ccccc12.
What is the InChIKey of 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine?
The InChIKey is AQISCIRTNQABAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2.C7H9N/c17-15-12-8-4-5-9-13(12)16-14(18-15)10-11-6-2-1-3-7-11;8-6-7-4-2-1-3-5-7/h1-9H,10H2;1-5H,6,8H2.
What are the key properties of 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine?
2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine has a molecular weight of 344.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,1-benzoxazin-4-one;phenylmethanamine is sourced from PubChem (CID 90790592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).