ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide

C19H33BrN2O — CID 123437336

IUPACditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide
SMILESCc1ccc(C(=O)N(C)C[N+](C)(C(C)(C)C)C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C19H33N2O.BrH/c1-15-10-12-16(13-11-15)17(22)20(8)14-21(9,18(2,3)4)19(5,6)7;/h10-13H,14H2,1-9H3;1H/q+1;/p-1
InChIKeyGDOXYEHIJBGZMO-UHFFFAOYSA-M
MW385.39 g/mol
LogP1.07
Rot. Bonds3

About ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide

ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide (PubChem CID 123437336) has the molecular formula C19H33BrN2O and a molecular weight of 385.39 g/mol. Its IUPAC name is ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide.

Molecular Properties

Compound Nameditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide
PubChem CID123437336
Molecular FormulaC19H33BrN2O
Molecular Weight385.39 g/mol
Exact Mass384.18
IUPAC Nameditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide
SMILESCc1ccc(C(=O)N(C)C[N+](C)(C(C)(C)C)C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C19H33N2O.BrH/c1-15-10-12-16(13-11-15)17(22)20(8)14-21(9,18(2,3)4)19(5,6)7;/h10-13H,14H2,1-9H3;1H/q+1;/p-1
InChIKeyGDOXYEHIJBGZMO-UHFFFAOYSA-M
XLogP1.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromopentyl)-N,4-dimethylbenzamide
CID 107206029
4-tert-butyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 40728961
N-methyl-N-[3-(4-methylanilino)propyl]benzamide
CID 14872050
N-(2-amino-2-hydroxyiminoethyl)-N,4-dimethylbenzamide
CID 76929049
tert-butyl N-[4-[methyl-[2-(4-methylanilino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 9374645
3-[methyl-(4-methylbenzoyl)amino]propyl hydrogen sulfite
CID 156742248
N-ethyl-4-methyl-N-(2-methylbutan-2-yl)benzamide
CID 70658254
4-amino-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 60892887
N-(2-hydroxy-2-methylpropyl)-N-methyl-2-(4-methylbenzoyl)benzamide
CID 111697880
N-(furan-3-ylmethyl)-N,4-dimethylbenzamide
CID 110868919
N-carbamoyl-N,4-dimethylbenzamide
CID 69411182
4-N-(3-amino-2,2-dimethylpropyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 119656143

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide?
The IUPAC name of ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide (CID 123437336) is ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide.
What is the SMILES notation for ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide?
The canonical SMILES for ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide is Cc1ccc(C(=O)N(C)C[N+](C)(C(C)(C)C)C(C)(C)C)cc1.[Br-].
What is the InChIKey of ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide?
The InChIKey is GDOXYEHIJBGZMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H33N2O.BrH/c1-15-10-12-16(13-11-15)17(22)20(8)14-21(9,18(2,3)4)19(5,6)7;/h10-13H,14H2,1-9H3;1H/q+1;/p-1.
What are the key properties of ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide?
ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide has a molecular weight of 385.39 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-methyl-[[methyl-(4-methylbenzoyl)amino]methyl]azanium bromide is sourced from PubChem (CID 123437336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).