1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one

C10H11Cl2NO — CID 130785604

IUPAC1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1c(N)cccc1CCl
InChIInChI=1S/C10H11Cl2NO/c1-6(12)10(14)9-7(5-11)3-2-4-8(9)13/h2-4,6H,5,13H2,1H3
InChIKeyBFDKLYJOXHNJQW-UHFFFAOYSA-N
MW232.11 g/mol
LogP2.82
Rot. Bonds3

About 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one

1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one (PubChem CID 130785604) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one
PubChem CID130785604
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one
SMILESCC(Cl)C(=O)c1c(N)cccc1CCl
InChIInChI=1S/C10H11Cl2NO/c1-6(12)10(14)9-7(5-11)3-2-4-8(9)13/h2-4,6H,5,13H2,1H3
InChIKeyBFDKLYJOXHNJQW-UHFFFAOYSA-N
XLogP2.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 52.82
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-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-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

2-chloro-1-(2,6-dihydroxyphenyl)propan-1-one
CID 130826367
2-bromo-1-[2-(chloromethyl)-6-sulfanylphenyl]propan-1-one
CID 131125671
1-(3-amino-2-bromophenyl)-2-chloropropan-1-one
CID 118826655
ethyl 3-(bromomethyl)-2-(2-chloropropanoyl)benzoate
CID 134648939
2-amino-6-(butan-2-yloxymethyl)benzoic acid
CID 104825450
2-amino-6-(1-chloroethyl)benzoic acid
CID 19612043
methyl 2-[3-bromo-2-(2-chloropropanoyl)phenyl]acetate
CID 134634871
2-chloro-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130779168
ethyl 2-(2-chloropropanoyl)-6-(hydroxymethyl)benzoate
CID 134643441
ethyl 2-(2-chloropropanoyl)-3-methylbenzoate
CID 134631728
1-[4-bromo-3-(chloromethyl)phenyl]-2-chloropropan-1-one
CID 130895809
1-(2-amino-3-chlorophenyl)-2-chloropropan-1-one
CID 24894470

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one?
The IUPAC name of 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one (CID 130785604) is 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one is CC(Cl)C(=O)c1c(N)cccc1CCl.
What is the InChIKey of 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one?
The InChIKey is BFDKLYJOXHNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-6(12)10(14)9-7(5-11)3-2-4-8(9)13/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one?
1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one has a molecular weight of 232.11 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(chloromethyl)phenyl]-2-chloropropan-1-one is sourced from PubChem (CID 130785604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).