2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one

C17H15BrN2O2 — CID 23444477

IUPAC2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(NC(C)c3ccc(Br)cc3)oc(=O)c12
InChIInChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)
InChIKeyIBEVHLOERUNRSM-UHFFFAOYSA-N
MW359.22 g/mol
LogP4.43
Rot. Bonds3

About 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one

2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one (PubChem CID 23444477) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
PubChem CID23444477
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one
SMILESCc1cccc2nc(NC(C)c3ccc(Br)cc3)oc(=O)c12
InChIInChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)
InChIKeyIBEVHLOERUNRSM-UHFFFAOYSA-N
XLogP4.43
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-5-methyl-2-(1-phenylethylamino)-3,1-benzoxazin-4-one
CID 23444568
2-[(1-methoxy-3-phenylpropan-2-yl)amino]-5-methyl-3,1-benzoxazin-4-one
CID 15955767
2-N-[1-(4-bromophenyl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 79890343
N-[1-(4-bromophenyl)ethyl]-5-methyl-1,3,4-oxadiazol-2-amine
CID 167862956
N-(1-phenylethyl)-1,3-benzoxazol-2-amine
CID 47146208
1-ethyl-1-[5-methyl-4-oxo-2-[[(1S)-1-phenylethyl]amino]-3,1-benzoxazin-6-yl]urea
CID 56995536
(2S)-3-(4-methoxyphenyl)-N-methyl-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]-N-phenylpropanamide
CID 174322717
N-[1-(4-bromophenyl)ethyl]-1,3-benzothiazol-2-amine
CID 60658936
5-methyl-2-(1,2-oxazol-5-yl)-3,1-benzoxazin-4-one
CID 2812521
4-N-[1-(4-bromophenyl)ethyl]quinazoline-2,4-diamine
CID 80784422
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971273
4-bromo-N-[1-(4-bromophenyl)ethyl]-3,5-dimethylaniline
CID 107572230

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one (CID 23444477) is 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one is Cc1cccc2nc(NC(C)c3ccc(Br)cc3)oc(=O)c12.
What is the InChIKey of 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one?
The InChIKey is IBEVHLOERUNRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one?
2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one has a molecular weight of 359.22 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)ethylamino]-5-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 23444477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).