1-(3-amino-2-methylphenyl)-1-bromopropan-2-one

C10H12BrNO — CID 118837938

IUPAC1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1cccc(N)c1C
InChIInChI=1S/C10H12BrNO/c1-6-8(10(11)7(2)13)4-3-5-9(6)12/h3-5,10H,12H2,1-2H3
InChIKeyGMUWPTUSGNKEOX-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.60
Rot. Bonds2

About 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one

1-(3-amino-2-methylphenyl)-1-bromopropan-2-one (PubChem CID 118837938) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
PubChem CID118837938
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name1-(3-amino-2-methylphenyl)-1-bromopropan-2-one
SMILESCC(=O)C(Br)c1cccc(N)c1C
InChIInChI=1S/C10H12BrNO/c1-6-8(10(11)7(2)13)4-3-5-9(6)12/h3-5,10H,12H2,1-2H3
InChIKeyGMUWPTUSGNKEOX-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one?
The IUPAC name of 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one (CID 118837938) is 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one is CC(=O)C(Br)c1cccc(N)c1C.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one?
The InChIKey is GMUWPTUSGNKEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-6-8(10(11)7(2)13)4-3-5-9(6)12/h3-5,10H,12H2,1-2H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one?
1-(3-amino-2-methylphenyl)-1-bromopropan-2-one has a molecular weight of 242.12 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-1-bromopropan-2-one is sourced from PubChem (CID 118837938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).