[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide

C12H19BrN2O — CID 170860760

IUPAC[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide
SMILESC[N+](C)(C)Cc1ccc(C(=O)CN)cc1.[Br-]
InChIInChI=1S/C12H19N2O.BrH/c1-14(2,3)9-10-4-6-11(7-5-10)12(15)8-13;/h4-7H,8-9,13H2,1-3H3;1H/q+1;/p-1
InChIKeyPVJZEHSDOVEFAI-UHFFFAOYSA-M
MW287.20 g/mol
LogP-1.96
Rot. Bonds4

About [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide

[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide (PubChem CID 170860760) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide.

Molecular Properties

Compound Name[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide
PubChem CID170860760
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide
SMILESC[N+](C)(C)Cc1ccc(C(=O)CN)cc1.[Br-]
InChIInChI=1S/C12H19N2O.BrH/c1-14(2,3)9-10-4-6-11(7-5-10)12(15)8-13;/h4-7H,8-9,13H2,1-3H3;1H/q+1;/p-1
InChIKeyPVJZEHSDOVEFAI-UHFFFAOYSA-M
XLogP-1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 5-1.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-(hydrazinecarbonyl)phenyl]methyl-trimethylazanium bromide
CID 171634573
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
(4-carbonochloridoylphenyl)methyl-trimethylazanium
CID 59290041
2-amino-1-(4-methylsulfonylphenyl)ethanone
CID 2763582
(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
CID 174849581
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-amino-1-[4-(trideuteriomethyl)phenyl]ethanone;hydrochloride
CID 71313244
(4-chlorophenyl)methyl-trimethylazanium bromide
CID 14157089
4-[4-(2-aminoacetyl)phenyl]benzoic acid
CID 170860582
2-amino-1-(4-nitrosophenyl)ethanone
CID 149398034

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide?
The IUPAC name of [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide (CID 170860760) is [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide.
What is the SMILES notation for [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide?
The canonical SMILES for [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide is C[N+](C)(C)Cc1ccc(C(=O)CN)cc1.[Br-].
What is the InChIKey of [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide?
The InChIKey is PVJZEHSDOVEFAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N2O.BrH/c1-14(2,3)9-10-4-6-11(7-5-10)12(15)8-13;/h4-7H,8-9,13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide?
[4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide has a molecular weight of 287.20 g/mol, XLogP of -1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoacetyl)phenyl]methyl-trimethylazanium bromide is sourced from PubChem (CID 170860760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).