2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide

C16H19BrN2O2 — CID 10926182

IUPAC2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)oc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
InChIKeyCJJBDPFZLANDKS-UHFFFAOYSA-N
MW351.24 g/mol
LogP-0.78
Rot. Bonds3

About 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide

2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide (PubChem CID 10926182) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
PubChem CID10926182
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2c(N)oc3c2CCCC3)cc1.[Br-]
InChIInChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H
InChIKeyCJJBDPFZLANDKS-UHFFFAOYSA-N
XLogP-0.78
TPSA60.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
CID 57458948
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
[2-(4-ethylphenyl)-2-oxoethyl] 4-methylbenzoate
CID 902784
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-(cyclohexen-1-yl)-1-(4-methylphenyl)ethanone
CID 116659602
2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone
CID 13212730
3-(4-aminophenyl)-1-(4-methylphenyl)butan-1-one
CID 116612692
2-[2-amino-3-(2-morpholin-4-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 51062841
2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide
CID 13120609
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)pyridin-1-ium-1-yl]-1-(4-methylphenyl)ethanone chloride
CID 163331413
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide (CID 10926182) is 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2c(N)oc3c2CCCC3)cc1.[Br-].
What is the InChIKey of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
The InChIKey is CJJBDPFZLANDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h6-9,17H,2-5,10H2,1H3;1H.
What are the key properties of 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide?
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide has a molecular weight of 351.24 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 10926182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).