2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine

C18H20N2O — CID 614294

IUPAC2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine
SMILESCC(C)(C)C1Oc2ccccc2N=C1Nc1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)16-17(19-13-9-5-4-6-10-13)20-14-11-7-8-12-15(14)21-16/h4-12,16H,1-3H3,(H,19,20)
InChIKeyZTDHPEJRZSBIPY-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.64
Rot. Bonds1

About 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine

2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine (PubChem CID 614294) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine.

Molecular Properties

Compound Name2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine
PubChem CID614294
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine
SMILESCC(C)(C)C1Oc2ccccc2N=C1Nc1ccccc1
InChIInChI=1S/C18H20N2O/c1-18(2,3)16-17(19-13-9-5-4-6-10-13)20-14-11-7-8-12-15(14)21-16/h4-12,16H,1-3H3,(H,19,20)
InChIKeyZTDHPEJRZSBIPY-UHFFFAOYSA-N
XLogP4.64
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine
CID 617142
3-fluoro-N,2-diphenyl-3H-1,5-benzodiazepin-4-amine
CID 132967652
2-fluoro-3-methyl-2H-1,4-benzoxazine
CID 151953033
2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
CID 141019823
5-methyl-N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 57292286
3-fluoro-2-(4-fluorophenyl)-N-phenyl-3H-1,5-benzodiazepin-4-amine
CID 132967654
N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine
CID 21438867
4-anilino-5-(4-methylphenyl)-1,5-dihydroimidazole-2-thione
CID 140604946
3-[[3-[(2-chloroanilino)methyl]-2-phenyl-2,3-dihydro-1,5-benzoxazepin-4-yl]amino]-2-methylquinazolin-4-one
CID 11124347
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
CID 136773780
(2S)-6-chloro-2-methyl-N-pyridin-3-yl-2H-1,4-benzoxazin-3-amine
CID 102101226
2-methyloxirane;N-phenylaniline
CID 174992525

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine?
The IUPAC name of 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine (CID 614294) is 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine.
What is the SMILES notation for 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine?
The canonical SMILES for 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine is CC(C)(C)C1Oc2ccccc2N=C1Nc1ccccc1.
What is the InChIKey of 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine?
The InChIKey is ZTDHPEJRZSBIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-18(2,3)16-17(19-13-9-5-4-6-10-13)20-14-11-7-8-12-15(14)21-16/h4-12,16H,1-3H3,(H,19,20).
What are the key properties of 2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine?
2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine has a molecular weight of 280.37 g/mol, XLogP of 4.64, 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-phenyl-2H-1,4-benzoxazin-3-amine is sourced from PubChem (CID 614294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).