1-(3-amino-4-bromophenyl)butan-1-one

C10H12BrNO — CID 130156193

IUPAC1-(3-amino-4-bromophenyl)butan-1-one
SMILESCCCC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3
InChIKeyKBGUJSIJJPGZML-UHFFFAOYSA-N
MW242.12 g/mol
LogP3.01
Rot. Bonds3

About 1-(3-amino-4-bromophenyl)butan-1-one

1-(3-amino-4-bromophenyl)butan-1-one (PubChem CID 130156193) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-(3-amino-4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-amino-4-bromophenyl)butan-1-one
PubChem CID130156193
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name1-(3-amino-4-bromophenyl)butan-1-one
SMILESCCCC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3
InChIKeyKBGUJSIJJPGZML-UHFFFAOYSA-N
XLogP3.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-bromophenyl)-3-bromopropan-1-one
CID 118813184
1-(3-amino-4-bromophenyl)-4-chlorobutan-1-one
CID 70630073
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
N-(3-amino-4-bromophenyl)butanamide
CID 79768270
1-(3-bromophenyl)butan-1-one
CID 18417701
3-amino-4-bromo-N-ethoxybenzamide
CID 107813148
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
3-amino-4-bromo-N-methyl-N-pentylbenzamide
CID 61093599
3-amino-4-bromo-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61092685
3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
CID 61093398

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromophenyl)butan-1-one?
The IUPAC name of 1-(3-amino-4-bromophenyl)butan-1-one (CID 130156193) is 1-(3-amino-4-bromophenyl)butan-1-one.
What is the SMILES notation for 1-(3-amino-4-bromophenyl)butan-1-one?
The canonical SMILES for 1-(3-amino-4-bromophenyl)butan-1-one is CCCC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 1-(3-amino-4-bromophenyl)butan-1-one?
The InChIKey is KBGUJSIJJPGZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3.
What are the key properties of 1-(3-amino-4-bromophenyl)butan-1-one?
1-(3-amino-4-bromophenyl)butan-1-one has a molecular weight of 242.12 g/mol, XLogP of 3.01, 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-bromophenyl)butan-1-one is sourced from PubChem (CID 130156193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).