[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium

C15H22BrN2O+ — CID 7027947

IUPAC[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-4-18(11-12(2)3)10-9-15(19)17-14-7-5-13(16)6-8-14/h5-8H,2,4,9-11H2,1,3H3,(H,17,19)/p+1
InChIKeyKCXRQPMTZUFUEF-UHFFFAOYSA-O
MW326.26 g/mol
LogP2.26
Rot. Bonds7

About [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium

[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium (PubChem CID 7027947) has the molecular formula C15H22BrN2O+ and a molecular weight of 326.26 g/mol. Its IUPAC name is [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium.

Molecular Properties

Compound Name[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium
PubChem CID7027947
Molecular FormulaC15H22BrN2O+
Molecular Weight326.26 g/mol
Exact Mass325.09
IUPAC Name[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium
SMILESC=C(C)C[NH+](CC)CCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O/c1-4-18(11-12(2)3)10-9-15(19)17-14-7-5-13(16)6-8-14/h5-8H,2,4,9-11H2,1,3H3,(H,17,19)/p+1
InChIKeyKCXRQPMTZUFUEF-UHFFFAOYSA-O
XLogP2.26
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
bis[2-(4-acetamidoanilino)-2-oxoethyl]-ethylazanium
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CID 28780538
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
N-(4-bromophenyl)-3-propoxypropanamide
CID 55208743
N-(4-acetylphenyl)-5-(4-bromophenyl)-5-oxopentanamide
CID 110423647
N-(4-bromophenyl)-3-(pentan-3-ylamino)propanamide
CID 119106516
N-(4-bromophenyl)-2-(3-ethyl-2-oxoimidazol-1-yl)acetamide
CID 116624275
4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]-N,N-diethylbenzamide
CID 34542934
N-(4-bromophenyl)-2-(butan-2-ylamino)acetamide
CID 43179384
[2-(4-bromoanilino)-2-oxoethyl]-methyl-prop-2-ynylazanium chloride
CID 43834439

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium?
The IUPAC name of [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium (CID 7027947) is [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium.
What is the SMILES notation for [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium?
The canonical SMILES for [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium is C=C(C)C[NH+](CC)CCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium?
The InChIKey is KCXRQPMTZUFUEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21BrN2O/c1-4-18(11-12(2)3)10-9-15(19)17-14-7-5-13(16)6-8-14/h5-8H,2,4,9-11H2,1,3H3,(H,17,19)/p+1.
What are the key properties of [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium?
[3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium has a molecular weight of 326.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromoanilino)-3-oxopropyl]-ethyl-(2-methylprop-2-enyl)azanium is sourced from PubChem (CID 7027947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).