2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine

C19H22N2O — CID 617142

IUPAC2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine
SMILESCc1ccc(NC2=Nc3ccccc3OC2C(C)(C)C)cc1
InChIInChI=1S/C19H22N2O/c1-13-9-11-14(12-10-13)20-18-17(19(2,3)4)22-16-8-6-5-7-15(16)21-18/h5-12,17H,1-4H3,(H,20,21)
InChIKeyDPJIGIUYAAOTAP-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.94
Rot. Bonds1

About 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine

2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine (PubChem CID 617142) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine
PubChem CID617142
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine
SMILESCc1ccc(NC2=Nc3ccccc3OC2C(C)(C)C)cc1
InChIInChI=1S/C19H22N2O/c1-13-9-11-14(12-10-13)20-18-17(19(2,3)4)22-16-8-6-5-7-15(16)21-18/h5-12,17H,1-4H3,(H,20,21)
InChIKeyDPJIGIUYAAOTAP-UHFFFAOYSA-N
XLogP4.94
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine?
The IUPAC name of 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine (CID 617142) is 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine is Cc1ccc(NC2=Nc3ccccc3OC2C(C)(C)C)cc1.
What is the InChIKey of 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine?
The InChIKey is DPJIGIUYAAOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-13-9-11-14(12-10-13)20-18-17(19(2,3)4)22-16-8-6-5-7-15(16)21-18/h5-12,17H,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine?
2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine has a molecular weight of 294.40 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 617142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).