1-(3-aminophenyl)-3-bromopropan-1-one

C9H10BrNO — CID 67069014

IUPAC1-(3-aminophenyl)-3-bromopropan-1-one
SMILESNc1cccc(C(=O)CCBr)c1
InChIInChI=1S/C9H10BrNO/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5,11H2
InChIKeyXUHWDVWDJZWQCV-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.24
Rot. Bonds3

About 1-(3-aminophenyl)-3-bromopropan-1-one

1-(3-aminophenyl)-3-bromopropan-1-one (PubChem CID 67069014) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-bromopropan-1-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-bromopropan-1-one
PubChem CID67069014
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-(3-aminophenyl)-3-bromopropan-1-one
SMILESNc1cccc(C(=O)CCBr)c1
InChIInChI=1S/C9H10BrNO/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5,11H2
InChIKeyXUHWDVWDJZWQCV-UHFFFAOYSA-N
XLogP2.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.24
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-aminophenyl)decan-1-one
CID 116548502
1-(3-aminophenyl)undecan-1-one
CID 116548557
4-(3-aminophenyl)-N-tert-butyl-4-oxobutanamide
CID 94267729
4-(3-aminophenyl)-4-oxo-N-propylbutanamide
CID 94262243
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
4-(3-aminophenyl)-4-oxo-N-propan-2-ylbutanamide
CID 94262244
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
3-(3-bromopropanoyl)benzonitrile
CID 91338411
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
1-(3-aminophenyl)-3-(tert-butylamino)propan-1-one
CID 96658922
1-(3-aminophenyl)-3-(propan-2-ylamino)propan-1-one
CID 96657468
1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-bromopropan-1-one?
The IUPAC name of 1-(3-aminophenyl)-3-bromopropan-1-one (CID 67069014) is 1-(3-aminophenyl)-3-bromopropan-1-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-bromopropan-1-one?
The canonical SMILES for 1-(3-aminophenyl)-3-bromopropan-1-one is Nc1cccc(C(=O)CCBr)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-bromopropan-1-one?
The InChIKey is XUHWDVWDJZWQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,6H,4-5,11H2.
What are the key properties of 1-(3-aminophenyl)-3-bromopropan-1-one?
1-(3-aminophenyl)-3-bromopropan-1-one has a molecular weight of 228.09 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-bromopropan-1-one is sourced from PubChem (CID 67069014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).