2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone

C15H22BrNO2 — CID 86591969

IUPAC2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
SMILESCCN(CC)CCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-3-17(4-2)10-5-11-19-14-8-6-13(7-9-14)15(18)12-16/h6-9H,3-5,10-12H2,1-2H3
InChIKeyNEJXNARHCJBZSW-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.37
Rot. Bonds9

About 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone

2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone (PubChem CID 86591969) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
PubChem CID86591969
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
SMILESCCN(CC)CCCOc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C15H22BrNO2/c1-3-17(4-2)10-5-11-19-14-8-6-13(7-9-14)15(18)12-16/h6-9H,3-5,10-12H2,1-2H3
InChIKeyNEJXNARHCJBZSW-UHFFFAOYSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylpropan-1-one
CID 155387268
2-[4-(4-chlorophenoxy)anilino]-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone
CID 66977684
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
1-[4-[3-(diethylamino)propoxy]phenyl]-2-phenylbutan-1-one
CID 70452860
N-[4-[3-(diethylamino)propoxy]phenyl]propanamide
CID 174597936
[4-[3-[ethyl(2-hydroxyethyl)amino]propoxy]phenyl]-phenylmethanone
CID 58184911
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone (CID 86591969) is 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone is CCN(CC)CCCOc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
The InChIKey is NEJXNARHCJBZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-17(4-2)10-5-11-19-14-8-6-13(7-9-14)15(18)12-16/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone?
2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone has a molecular weight of 328.25 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[3-(diethylamino)propoxy]phenyl]ethanone is sourced from PubChem (CID 86591969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).