1-bromo-4-(3-phenylpropoxy)butan-2-one

C13H17BrO2 — CID 135222288

IUPAC1-bromo-4-(3-phenylpropoxy)butan-2-one
SMILESO=C(CBr)CCOCCCc1ccccc1
InChIInChI=1S/C13H17BrO2/c14-11-13(15)8-10-16-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyDQULHGLLPHFYGQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.99
Rot. Bonds8

About 1-bromo-4-(3-phenylpropoxy)butan-2-one

1-bromo-4-(3-phenylpropoxy)butan-2-one (PubChem CID 135222288) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-4-(3-phenylpropoxy)butan-2-one.

Molecular Properties

Compound Name1-bromo-4-(3-phenylpropoxy)butan-2-one
PubChem CID135222288
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-bromo-4-(3-phenylpropoxy)butan-2-one
SMILESO=C(CBr)CCOCCCc1ccccc1
InChIInChI=1S/C13H17BrO2/c14-11-13(15)8-10-16-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
InChIKeyDQULHGLLPHFYGQ-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(3-phenylpropoxy)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butoxy-5-phenylpentan-3-one
CID 115002097
1,9-diphenylnonan-5-one
CID 23467830
2-(4-phenylbutoxy)acetic acid
CID 24769508
8-(8-phenyloctoxy)octylbenzene
CID 56628536
4-(8-bromooctoxy)butylbenzene
CID 67807190
(3-oxo-7-phenylheptyl) acetate
CID 175000203
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
bis(3-phenylpropyl) hexanedioate
CID 59854363
2-methyl-5-(3-phenylpropoxy)pent-2-enamide
CID 66723362
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
bis(3-phenylpropyl) decanedioate
CID 91710064
3-(3-pyridin-3-ylpropoxy)propanoic acid
CID 21282788

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-phenylpropoxy)butan-2-one?
The IUPAC name of 1-bromo-4-(3-phenylpropoxy)butan-2-one (CID 135222288) is 1-bromo-4-(3-phenylpropoxy)butan-2-one.
What is the SMILES notation for 1-bromo-4-(3-phenylpropoxy)butan-2-one?
The canonical SMILES for 1-bromo-4-(3-phenylpropoxy)butan-2-one is O=C(CBr)CCOCCCc1ccccc1.
What is the InChIKey of 1-bromo-4-(3-phenylpropoxy)butan-2-one?
The InChIKey is DQULHGLLPHFYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c14-11-13(15)8-10-16-9-4-7-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2.
What are the key properties of 1-bromo-4-(3-phenylpropoxy)butan-2-one?
1-bromo-4-(3-phenylpropoxy)butan-2-one has a molecular weight of 285.18 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-phenylpropoxy)butan-2-one is sourced from PubChem (CID 135222288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).