1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one

C10H11Br2NO — CID 131091294

IUPAC1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1ccc(CBr)c(N)c1
InChIInChI=1S/C10H11Br2NO/c1-6(12)10(14)7-2-3-8(5-11)9(13)4-7/h2-4,6H,5,13H2,1H3
InChIKeyVGOPGZAWJSFJKO-UHFFFAOYSA-N
MW321.01 g/mol
LogP3.13
Rot. Bonds3

About 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one

1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one (PubChem CID 131091294) has the molecular formula C10H11Br2NO and a molecular weight of 321.01 g/mol. Its IUPAC name is 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
PubChem CID131091294
Molecular FormulaC10H11Br2NO
Molecular Weight321.01 g/mol
Exact Mass318.92
IUPAC Name1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1ccc(CBr)c(N)c1
InChIInChI=1S/C10H11Br2NO/c1-6(12)10(14)7-2-3-8(5-11)9(13)4-7/h2-4,6H,5,13H2,1H3
InChIKeyVGOPGZAWJSFJKO-UHFFFAOYSA-N
XLogP3.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 53.13
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-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130882854
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
CID 131346277
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
1-(3-amino-4-hydroxyphenyl)-2-methylpropan-1-one
CID 82064058
3-amino-4-ethylbenzamide
CID 19977641
2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
2-bromo-1-[2-(bromomethyl)-5-methoxyphenyl]propan-1-one
CID 131405808
2-(4-acetyl-2-aminophenyl)acetic acid
CID 23106782

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one (CID 131091294) is 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one is CC(Br)C(=O)c1ccc(CBr)c(N)c1.
What is the InChIKey of 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one?
The InChIKey is VGOPGZAWJSFJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO/c1-6(12)10(14)7-2-3-8(5-11)9(13)4-7/h2-4,6H,5,13H2,1H3.
What are the key properties of 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one?
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one has a molecular weight of 321.01 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 131091294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).