1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone

C17H18BrNO2 — CID 104613352

IUPAC1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc(Br)cc2C(C)C)ccc1N
InChIInChI=1S/C17H18BrNO2/c1-10(2)14-8-12(18)4-7-17(14)21-13-5-6-16(19)15(9-13)11(3)20/h4-10H,19H2,1-3H3
InChIKeySPHIKWXPNTXYHB-UHFFFAOYSA-N
MW348.24 g/mol
LogP5.15
Rot. Bonds4

About 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone

1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone (PubChem CID 104613352) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
PubChem CID104613352
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc(Br)cc2C(C)C)ccc1N
InChIInChI=1S/C17H18BrNO2/c1-10(2)14-8-12(18)4-7-17(14)21-13-5-6-16(19)15(9-13)11(3)20/h4-10H,19H2,1-3H3
InChIKeySPHIKWXPNTXYHB-UHFFFAOYSA-N
XLogP5.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.24
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
1-[2-amino-4-(4-bromo-2-chlorophenoxy)phenyl]ethanone
CID 104529281
5-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzoic acid
CID 115402590
1-[2-amino-5-(2,5-dibromo-4-methoxyphenoxy)phenyl]ethanone
CID 104613341
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanamine
CID 115402372
1-[2-amino-5-(3-propan-2-ylphenoxy)phenyl]ethanone
CID 104613187
4-amino-2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115401530
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
1-[2-amino-5-(2-fluorophenoxy)phenyl]ethanone
CID 113433083
4-(4-bromo-2-propan-2-ylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115402282
2-(4-bromo-2-propan-2-ylphenoxy)-4,5-dichloroaniline
CID 115401583

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone (CID 104613352) is 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone is CC(=O)c1cc(Oc2ccc(Br)cc2C(C)C)ccc1N.
What is the InChIKey of 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone?
The InChIKey is SPHIKWXPNTXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-10(2)14-8-12(18)4-7-17(14)21-13-5-6-16(19)15(9-13)11(3)20/h4-10H,19H2,1-3H3.
What are the key properties of 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone?
1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone has a molecular weight of 348.24 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanone is sourced from PubChem (CID 104613352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).