1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one

C13H18BrNO — CID 116602750

IUPAC1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H18BrNO/c1-13(2,3)7-6-12(16)10-8-9(15)4-5-11(10)14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyZZIMYXZTZFGVNC-UHFFFAOYSA-N
MW284.20 g/mol
LogP4.04
Rot. Bonds3

About 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one

1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one (PubChem CID 116602750) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one
PubChem CID116602750
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H18BrNO/c1-13(2,3)7-6-12(16)10-8-9(15)4-5-11(10)14/h4-5,8H,6-7,15H2,1-3H3
InChIKeyZZIMYXZTZFGVNC-UHFFFAOYSA-N
XLogP4.04
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
1-(5-amino-2-bromophenyl)but-3-en-1-one
CID 116602737
1-(5-amino-2-bromophenyl)-2-propan-2-yloxyethanone
CID 116602793
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide
CID 114167042
1-(5-amino-2-bromophenyl)-2-cyclopentylethanone
CID 116602873
5-amino-2-bromo-N-(1-hydroxy-2-methylbutan-2-yl)benzamide
CID 64549076
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
1-(2-amino-4-chlorophenyl)-4,4-dimethylpentan-1-one
CID 64915000
1-(5-amino-2-bromophenyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272753
1-[4-bromo-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-one
CID 63409909

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one (CID 116602750) is 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one?
The InChIKey is ZZIMYXZTZFGVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-13(2,3)7-6-12(16)10-8-9(15)4-5-11(10)14/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one?
1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one has a molecular weight of 284.20 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromophenyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 116602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).