[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

C17H20BrN2O+ — CID 9024743

IUPAC[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O/c1-13-6-8-14(9-7-13)11-20(2)12-17(21)19-16-5-3-4-15(18)10-16/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyDVTRUCPMVNXUQB-UHFFFAOYSA-O
MW348.26 g/mol
LogP2.41
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (PubChem CID 9024743) has the molecular formula C17H20BrN2O+ and a molecular weight of 348.26 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
PubChem CID9024743
Molecular FormulaC17H20BrN2O+
Molecular Weight348.26 g/mol
Exact Mass347.08
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
SMILESCc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2O/c1-13-6-8-14(9-7-13)11-20(2)12-17(21)19-16-5-3-4-15(18)10-16/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyDVTRUCPMVNXUQB-UHFFFAOYSA-O
XLogP2.41
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9040443
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-(3-acetylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588768
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024560
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
[2-(3-chloroanilino)-2-oxoethyl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251257
[2-[(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8677199
[2-(3-ethylanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778311

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium (CID 9024743) is [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is Cc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
The InChIKey is DVTRUCPMVNXUQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19BrN2O/c1-13-6-8-14(9-7-13)11-20(2)12-17(21)19-16-5-3-4-15(18)10-16/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium?
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium has a molecular weight of 348.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium is sourced from PubChem (CID 9024743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).