1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one

C13H17BrClNO2 — CID 82780037

IUPAC1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one
SMILESCC(O)CN(C)CCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-9(17)8-16(2)6-5-13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyHDRRCTQCIVHYSS-UHFFFAOYSA-N
MW334.64 g/mol
LogP2.99
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one

1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one (PubChem CID 82780037) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one
PubChem CID82780037
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one
SMILESCC(O)CN(C)CCC(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO2/c1-9(17)8-16(2)6-5-13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9,17H,5-6,8H2,1-2H3
InChIKeyHDRRCTQCIVHYSS-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(methyl)amino]propan-1-one
CID 82779483
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propan-1-one
CID 82779868
1-(4-bromo-2-chlorophenyl)-3-[furan-2-ylmethyl(methyl)amino]propan-1-one
CID 82779411
1-(4-bromo-2-chlorophenyl)-3-(N,2-dimethylanilino)propan-1-one
CID 82777939
1-(4-bromo-2-chlorophenyl)-3-[butan-2-yl(2-methoxyethyl)amino]propan-1-one
CID 82778702
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
4-bromo-N-(1-bromopropan-2-yl)-2-chloro-N-methylbenzamide
CID 104556236
3-[(3-bromophenyl)methyl-methylamino]-1-(2-chlorophenyl)propan-1-one
CID 63493359
1-(4-bromo-2-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 114963420
N-(1-aminopropan-2-yl)-4-bromo-2-chloro-N-methylbenzamide
CID 119584919
1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one (CID 82780037) is 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one is CC(O)CN(C)CCC(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one?
The InChIKey is HDRRCTQCIVHYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-9(17)8-16(2)6-5-13(18)11-4-3-10(14)7-12(11)15/h3-4,7,9,17H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one?
1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one has a molecular weight of 334.64 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[2-hydroxypropyl(methyl)amino]propan-1-one is sourced from PubChem (CID 82780037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).