6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

C18H20N2O2 — CID 28816020

IUPAC6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(C)(C)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C18H20N2O2/c1-12-4-6-13(7-5-12)11-20-15-10-14(19)8-9-16(15)22-18(2,3)17(20)21/h4-10H,11,19H2,1-3H3
InChIKeyNRPDFVLAEGLFNG-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.28
Rot. Bonds2

About 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one

6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 28816020) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID28816020
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(CN2C(=O)C(C)(C)Oc3ccc(N)cc32)cc1
InChIInChI=1S/C18H20N2O2/c1-12-4-6-13(7-5-12)11-20-15-10-14(19)8-9-16(15)22-18(2,3)17(20)21/h4-10H,11,19H2,1-3H3
InChIKeyNRPDFVLAEGLFNG-UHFFFAOYSA-N
XLogP3.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.28
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 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one (CID 28816020) is 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(CN2C(=O)C(C)(C)Oc3ccc(N)cc32)cc1.
What is the InChIKey of 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is NRPDFVLAEGLFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-12-4-6-13(7-5-12)11-20-15-10-14(19)8-9-16(15)22-18(2,3)17(20)21/h4-10H,11,19H2,1-3H3.
What are the key properties of 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one?
6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 296.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 28816020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).