[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium

C16H24BrN2O+ — CID 8890650

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESCc1cc(NC(=O)C[NH2+][C@@H]2CCCC[C@H]2C)ccc1Br
InChIInChI=1S/C16H23BrN2O/c1-11-5-3-4-6-15(11)18-10-16(20)19-13-7-8-14(17)12(2)9-13/h7-9,11,15,18H,3-6,10H2,1-2H3,(H,19,20)/p+1/t11-,15-/m1/s1
InChIKeyAMYLBNRQWQJYON-IAQYHMDHSA-O
MW340.29 g/mol
LogP2.84
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium

[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium (PubChem CID 8890650) has the molecular formula C16H24BrN2O+ and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
PubChem CID8890650
Molecular FormulaC16H24BrN2O+
Molecular Weight340.29 g/mol
Exact Mass339.11
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
SMILESCc1cc(NC(=O)C[NH2+][C@@H]2CCCC[C@H]2C)ccc1Br
InChIInChI=1S/C16H23BrN2O/c1-11-5-3-4-6-15(11)18-10-16(20)19-13-7-8-14(17)12(2)9-13/h7-9,11,15,18H,3-6,10H2,1-2H3,(H,19,20)/p+1/t11-,15-/m1/s1
InChIKeyAMYLBNRQWQJYON-IAQYHMDHSA-O
XLogP2.84
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium with MolForge

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
2-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 113159571
N-(4-bromo-3-methylphenyl)cyclohexanecarboxamide
CID 766715
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
CID 7536745
3-[acetyl(cyclohexyl)amino]-N-(4-bromo-3-methylphenyl)propanamide
CID 113116671
(2R,6R)-N-(4-bromo-3-methylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 51944457
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium
CID 7450757
N-(4-bromo-3-methylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901793
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 773010
(2S)-N-(4-bromo-3-methylphenyl)-2-methylpiperidine-1-carboxamide
CID 51944453
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperidin-1-yl)propanamide;hydrochloride
CID 23724258
cis-(1S,2R)-2-[(4-bromo-3-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93320575

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium (CID 8890650) is [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium is Cc1cc(NC(=O)C[NH2+][C@@H]2CCCC[C@H]2C)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
The InChIKey is AMYLBNRQWQJYON-IAQYHMDHSA-O. The full InChI is InChI=1S/C16H23BrN2O/c1-11-5-3-4-6-15(11)18-10-16(20)19-13-7-8-14(17)12(2)9-13/h7-9,11,15,18H,3-6,10H2,1-2H3,(H,19,20)/p+1/t11-,15-/m1/s1.
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium?
[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium has a molecular weight of 340.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium is sourced from PubChem (CID 8890650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).