1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one

C11H13BrClNO — CID 116561127

IUPAC1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3
InChIKeyQPDHCYUYRSXDHN-UHFFFAOYSA-N
MW290.59 g/mol
LogP2.82
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one

1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one (PubChem CID 116561127) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
PubChem CID116561127
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3
InChIKeyQPDHCYUYRSXDHN-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
7-amino-1-(4-bromo-2-chlorophenyl)-5-methylheptan-2-one
CID 116581614
1-(4-bromothiophen-2-yl)-4-(methylamino)butan-2-one
CID 116561191
N-(5-bromo-2-chlorophenyl)-3-(methylamino)propanamide
CID 62908403
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
N-[(4-bromo-2-chlorophenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119753670
1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
CID 113471183
N-[(4-bromo-2-chlorophenyl)methyl]propanamide
CID 67191892
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
2-(4-bromo-2-chlorophenyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 115801958
1-[(4-bromo-2-chlorophenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110908184

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one (CID 116561127) is 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one is CNCCC(=O)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one?
The InChIKey is QPDHCYUYRSXDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-14-5-4-10(15)6-8-2-3-9(12)7-11(8)13/h2-3,7,14H,4-6H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one?
1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one has a molecular weight of 290.59 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 116561127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).