[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium

C20H18BrN2O3+ — CID 2216115

IUPAC[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
SMILESCc1ccc(C(N)=[NH+]OC(=O)COc2ccc3ccccc3c2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)20(22)23-26-18(24)12-25-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3,(H2,22,23)/p+1
InChIKeyKPJZJSDPXHIATC-UHFFFAOYSA-O
MW414.28 g/mol
LogP2.23
Rot. Bonds5

About [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium

[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium (PubChem CID 2216115) has the molecular formula C20H18BrN2O3+ and a molecular weight of 414.28 g/mol. Its IUPAC name is [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium.

Molecular Properties

Compound Name[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
PubChem CID2216115
Molecular FormulaC20H18BrN2O3+
Molecular Weight414.28 g/mol
Exact Mass413.05
IUPAC Name[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
SMILESCc1ccc(C(N)=[NH+]OC(=O)COc2ccc3ccccc3c2Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)20(22)23-26-18(24)12-25-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3,(H2,22,23)/p+1
InChIKeyKPJZJSDPXHIATC-UHFFFAOYSA-O
XLogP2.23
TPSA75.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
[2-(methylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 40627603
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855272
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
[amino-(4-methoxyphenyl)methylidene]-[2-(4-chloro-2-methylphenoxy)acetyl]oxyazanium
CID 3446606
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 55392327
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
2-(1-bromonaphthalen-2-yl)oxy-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 132668279
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 7642347
3-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855036

Frequently Asked Questions

What is the IUPAC name of [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium?
The IUPAC name of [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium (CID 2216115) is [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium.
What is the SMILES notation for [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium?
The canonical SMILES for [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium is Cc1ccc(C(N)=[NH+]OC(=O)COc2ccc3ccccc3c2Br)cc1.
What is the InChIKey of [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium?
The InChIKey is KPJZJSDPXHIATC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17BrN2O3/c1-13-6-8-15(9-7-13)20(22)23-26-18(24)12-25-17-11-10-14-4-2-3-5-16(14)19(17)21/h2-11H,12H2,1H3,(H2,22,23)/p+1.
What are the key properties of [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium?
[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium has a molecular weight of 414.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium is sourced from PubChem (CID 2216115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).