1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one

C10H11BrClNO — CID 118832425

IUPAC1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
SMILESNc1cccc(C(=O)CCCl)c1CBr
InChIInChI=1S/C10H11BrClNO/c11-6-8-7(10(14)4-5-12)2-1-3-9(8)13/h1-3H,4-6,13H2
InChIKeyAJXGGUFCSMJDFI-UHFFFAOYSA-N
MW276.56 g/mol
LogP2.98
Rot. Bonds4

About 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one

1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one (PubChem CID 118832425) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
PubChem CID118832425
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one
SMILESNc1cccc(C(=O)CCCl)c1CBr
InChIInChI=1S/C10H11BrClNO/c11-6-8-7(10(14)4-5-12)2-1-3-9(8)13/h1-3H,4-6,13H2
InChIKeyAJXGGUFCSMJDFI-UHFFFAOYSA-N
XLogP2.98
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 52.98
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

1-(3-bromo-2-ethylphenyl)-3-chloropropan-1-one
CID 118807664
1-(2-bromo-3-hydroxyphenyl)-3-chloropropan-1-one
CID 118801894
1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
CID 118852598
1-(6-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)-2-chloro(1,2-13C2)ethanone
CID 169433412
1-(2-bromo-3-fluorophenyl)-3-chloropropan-1-one
CID 118841332
3-bromo-1-[2-(bromomethyl)-3-methylphenyl]propan-1-one
CID 131280613
2-[2-(3-chloropropanoyl)-6-methylphenyl]acetic acid
CID 118802856
1-(2-benzoylphenyl)-3-chloropropan-1-one
CID 172792049
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
5-(2-aminophenyl)-5-oxopentanoic acid
CID 14382100
4-amino-1-(2-aminophenyl)butan-1-one
CID 54530410
3-chloro-1-[3-(chloromethyl)-2-methylphenyl]propan-1-one
CID 131499240

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one (CID 118832425) is 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one is Nc1cccc(C(=O)CCCl)c1CBr.
What is the InChIKey of 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one?
The InChIKey is AJXGGUFCSMJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c11-6-8-7(10(14)4-5-12)2-1-3-9(8)13/h1-3H,4-6,13H2.
What are the key properties of 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one?
1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one has a molecular weight of 276.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(bromomethyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118832425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).