[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium

C16H24BrN2O+ — CID 7450757

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium
SMILESCc1ccc(NC(=O)C[NH2+]CC2CCCCC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-12-7-8-14(9-15(12)17)19-16(20)11-18-10-13-5-3-2-4-6-13/h7-9,13,18H,2-6,10-11H2,1H3,(H,19,20)/p+1
InChIKeyPBWULZGTNNSFJX-UHFFFAOYSA-O
MW340.29 g/mol
LogP2.84
Rot. Bonds5

About [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium

[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium (PubChem CID 7450757) has the molecular formula C16H24BrN2O+ and a molecular weight of 340.29 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium
PubChem CID7450757
Molecular FormulaC16H24BrN2O+
Molecular Weight340.29 g/mol
Exact Mass339.11
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium
SMILESCc1ccc(NC(=O)C[NH2+]CC2CCCCC2)cc1Br
InChIInChI=1S/C16H23BrN2O/c1-12-7-8-14(9-15(12)17)19-16(20)11-18-10-13-5-3-2-4-6-13/h7-9,13,18H,2-6,10-11H2,1H3,(H,19,20)/p+1
InChIKeyPBWULZGTNNSFJX-UHFFFAOYSA-O
XLogP2.84
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
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

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Related Compounds

N-(3-bromo-4-methylphenyl)-2-(cyclohexylamino)acetamide
CID 108993617
N-(3-bromo-4-methylphenyl)-3-(cyclopentylamino)propanamide
CID 109013707
N-(3-bromo-4-methylphenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859779
N-(4-bromo-3-methylphenyl)-2-cyclopentylacetamide
CID 2679466
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583157
N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
CID 778184
N-(3-amino-4-methylphenyl)-2-cyclohexylacetamide
CID 43209699
2-(3-bromo-4-methylanilino)-N-cyclopentylacetamide
CID 63333682
N-(3-bromo-4-methylphenyl)-2-(3,5-dioxopyrazolidin-4-yl)acetamide
CID 110703339
[2-(4-bromo-3-methylanilino)-2-oxoethyl]-[(1R,2R)-2-methylcyclohexyl]azanium
CID 8890650
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium (CID 7450757) is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium is Cc1ccc(NC(=O)C[NH2+]CC2CCCCC2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium?
The InChIKey is PBWULZGTNNSFJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23BrN2O/c1-12-7-8-14(9-15(12)17)19-16(20)11-18-10-13-5-3-2-4-6-13/h7-9,13,18H,2-6,10-11H2,1H3,(H,19,20)/p+1.
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium?
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium has a molecular weight of 340.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-(cyclohexylmethyl)azanium is sourced from PubChem (CID 7450757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).