4-amino-3-bromo-3-phenylpentan-2-one

C11H14BrNO — CID 174845533

IUPAC4-amino-3-bromo-3-phenylpentan-2-one
SMILESCC(=O)C(Br)(c1ccccc1)C(C)N
InChIInChI=1S/C11H14BrNO/c1-8(13)11(12,9(2)14)10-6-4-3-5-7-10/h3-8H,13H2,1-2H3
InChIKeyQELAUYZKPGDXJE-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.21
Rot. Bonds3

About 4-amino-3-bromo-3-phenylpentan-2-one

4-amino-3-bromo-3-phenylpentan-2-one (PubChem CID 174845533) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 4-amino-3-bromo-3-phenylpentan-2-one.

Molecular Properties

Compound Name4-amino-3-bromo-3-phenylpentan-2-one
PubChem CID174845533
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name4-amino-3-bromo-3-phenylpentan-2-one
SMILESCC(=O)C(Br)(c1ccccc1)C(C)N
InChIInChI=1S/C11H14BrNO/c1-8(13)11(12,9(2)14)10-6-4-3-5-7-10/h3-8H,13H2,1-2H3
InChIKeyQELAUYZKPGDXJE-UHFFFAOYSA-N
XLogP2.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-methyl-2-phenylbutanoic acid
CID 67114284
3-amino-2-fluoro-2-phenylbutanoic acid
CID 67114338
3-amino-3-phenylpentane-2,4-dione
CID 70119036
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
(2S)-1,1-diphenylpropane-1,2-diamine
CID 11172185
5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
CID 10460440
(3S,4R)-3-amino-4-hydroxy-4-phenylpentan-2-one
CID 122674877
(2S)-2-phenylbutane-2,3-diamine
CID 175403934
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
3-methyl-3-phenylbutan-2-amine;hydrochloride
CID 24841347
2-amino-3-phenyl-3,3-bis(phenylsulfanyl)propanamide
CID 155306382
4-hydroxy-3-methyl-4-(methylamino)-4-phenylbutan-2-one
CID 174652042

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-3-phenylpentan-2-one?
The IUPAC name of 4-amino-3-bromo-3-phenylpentan-2-one (CID 174845533) is 4-amino-3-bromo-3-phenylpentan-2-one.
What is the SMILES notation for 4-amino-3-bromo-3-phenylpentan-2-one?
The canonical SMILES for 4-amino-3-bromo-3-phenylpentan-2-one is CC(=O)C(Br)(c1ccccc1)C(C)N.
What is the InChIKey of 4-amino-3-bromo-3-phenylpentan-2-one?
The InChIKey is QELAUYZKPGDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8(13)11(12,9(2)14)10-6-4-3-5-7-10/h3-8H,13H2,1-2H3.
What are the key properties of 4-amino-3-bromo-3-phenylpentan-2-one?
4-amino-3-bromo-3-phenylpentan-2-one has a molecular weight of 256.14 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-3-phenylpentan-2-one is sourced from PubChem (CID 174845533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).