1-(2-amino-4-bromophenyl)-3-methylpentan-1-one

C12H16BrNO — CID 116591735

IUPAC1-(2-amino-4-bromophenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H16BrNO/c1-3-8(2)6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyIKYSMIQADKLHFU-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.65
Rot. Bonds4

About 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one

1-(2-amino-4-bromophenyl)-3-methylpentan-1-one (PubChem CID 116591735) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-3-methylpentan-1-one
PubChem CID116591735
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name1-(2-amino-4-bromophenyl)-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H16BrNO/c1-3-8(2)6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyIKYSMIQADKLHFU-UHFFFAOYSA-N
XLogP3.65
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-amino-4-chlorophenyl)-3-methylpentan-1-one
CID 64914013
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
2-amino-4-bromo-N-(4-methylhexan-2-yl)benzamide
CID 79721645
1-(2-amino-4-bromophenyl)-2-hydroxyethanone
CID 155640752
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
2-methylpropyl 2-amino-4-bromobenzoate
CID 61277458
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
2-amino-4-bromo-N-(4-hydroxy-2-methylbutyl)benzamide
CID 79723461
1-(2-amino-4-bromophenyl)pent-4-yn-1-one
CID 116591891

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one?
The IUPAC name of 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one (CID 116591735) is 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one is CCC(C)CC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one?
The InChIKey is IKYSMIQADKLHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-3-8(2)6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7-8H,3,6,14H2,1-2H3.
What are the key properties of 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one?
1-(2-amino-4-bromophenyl)-3-methylpentan-1-one has a molecular weight of 270.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-3-methylpentan-1-one is sourced from PubChem (CID 116591735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).