1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one

C10H11Cl2NO — CID 118804167

IUPAC1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(N)cc1CCl
InChIInChI=1S/C10H11Cl2NO/c1-6(14)10(12)9-3-2-8(13)4-7(9)5-11/h2-4,10H,5,13H2,1H3
InChIKeySUCDCIBPPFQEGJ-UHFFFAOYSA-N
MW232.11 g/mol
LogP2.88
Rot. Bonds3

About 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one

1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one (PubChem CID 118804167) has the molecular formula C10H11Cl2NO and a molecular weight of 232.11 g/mol. Its IUPAC name is 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one.

Molecular Properties

Compound Name1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
PubChem CID118804167
Molecular FormulaC10H11Cl2NO
Molecular Weight232.11 g/mol
Exact Mass231.02
IUPAC Name1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(N)cc1CCl
InChIInChI=1S/C10H11Cl2NO/c1-6(14)10(12)9-3-2-8(13)4-7(9)5-11/h2-4,10H,5,13H2,1H3
InChIKeySUCDCIBPPFQEGJ-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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'}

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Related Compounds

2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 170837532
1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
1-[5-amino-2-(chloromethyl)phenyl]propan-2-one
CID 131214073
methyl 5-amino-2-(1-chloro-2-oxopropyl)benzoate
CID 131331091
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
4-amino-2-(chloromethyl)benzoic acid
CID 18504952
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one?
The IUPAC name of 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one (CID 118804167) is 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one.
What is the SMILES notation for 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one?
The canonical SMILES for 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(N)cc1CCl.
What is the InChIKey of 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one?
The InChIKey is SUCDCIBPPFQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO/c1-6(14)10(12)9-3-2-8(13)4-7(9)5-11/h2-4,10H,5,13H2,1H3.
What are the key properties of 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one?
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one has a molecular weight of 232.11 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one is sourced from PubChem (CID 118804167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).