1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one

C13H19BrN2O — CID 160927783

IUPAC1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one
SMILESCN(C)CCCC(=O)Cc1ccc(N)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-16(2)7-3-4-11(17)8-10-5-6-13(15)12(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeySSWFGQWPAQDIBS-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one

1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one (PubChem CID 160927783) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one
PubChem CID160927783
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one
SMILESCN(C)CCCC(=O)Cc1ccc(N)c(Br)c1
InChIInChI=1S/C13H19BrN2O/c1-16(2)7-3-4-11(17)8-10-5-6-13(15)12(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeySSWFGQWPAQDIBS-UHFFFAOYSA-N
XLogP2.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
2-bromo-4-[[methyl(2-methylsulfonylethyl)amino]methyl]aniline
CID 79864416
3-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-methylbenzamide
CID 55227519
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-(4-aminoanilino)-5-(dimethylamino)pentan-2-one
CID 90793458
1-amino-5-(dimethylamino)pentan-2-one
CID 160666073
1-(4-amino-3-methoxyphenyl)-7-[ethyl-[ethyl(methyl)amino]amino]heptan-2-one;3-(cyclobutylmethoxy)but-3-en-2-one;propane
CID 145478501
4-[[2-(3-bromo-4-methylphenyl)acetyl]-methylamino]-N-methylbutanamide
CID 99828399
1-(3-bromo-4-hydroxyphenyl)butan-2-one
CID 118284985
6-amino-1-(4-bromophenyl)hexan-2-one
CID 116572013
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one?
The IUPAC name of 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one (CID 160927783) is 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one?
The canonical SMILES for 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one is CN(C)CCCC(=O)Cc1ccc(N)c(Br)c1.
What is the InChIKey of 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one?
The InChIKey is SSWFGQWPAQDIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-16(2)7-3-4-11(17)8-10-5-6-13(15)12(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one?
1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one has a molecular weight of 299.21 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)-5-(dimethylamino)pentan-2-one is sourced from PubChem (CID 160927783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).