butyl 4-(5-aminobenzotriazol-2-yl)benzoate

C17H18N4O2 — CID 50879153

IUPACbutyl 4-(5-aminobenzotriazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIInChI=1S/C17H18N4O2/c1-2-3-10-23-17(22)12-4-7-14(8-5-12)21-19-15-9-6-13(18)11-16(15)20-21/h4-9,11H,2-3,10,18H2,1H3
InChIKeyOSHJBWNSOLARIX-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.96
Rot. Bonds5

About butyl 4-(5-aminobenzotriazol-2-yl)benzoate

butyl 4-(5-aminobenzotriazol-2-yl)benzoate (PubChem CID 50879153) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is butyl 4-(5-aminobenzotriazol-2-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(5-aminobenzotriazol-2-yl)benzoate
PubChem CID50879153
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namebutyl 4-(5-aminobenzotriazol-2-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIInChI=1S/C17H18N4O2/c1-2-3-10-23-17(22)12-4-7-14(8-5-12)21-19-15-9-6-13(18)11-16(15)20-21/h4-9,11H,2-3,10,18H2,1H3
InChIKeyOSHJBWNSOLARIX-UHFFFAOYSA-N
XLogP2.96
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(5-amino-6-methylbenzotriazol-2-yl)benzoate
CID 50879143
azane;butyl 4-aminobenzoate
CID 175088613
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676258
tetradecyl 4-aminobenzoate
CID 66970570
tetradecyl 3-aminobenzoate
CID 139931873
(111C)butyl benzoate
CID 11994383
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645

Frequently Asked Questions

What is the IUPAC name of butyl 4-(5-aminobenzotriazol-2-yl)benzoate?
The IUPAC name of butyl 4-(5-aminobenzotriazol-2-yl)benzoate (CID 50879153) is butyl 4-(5-aminobenzotriazol-2-yl)benzoate.
What is the SMILES notation for butyl 4-(5-aminobenzotriazol-2-yl)benzoate?
The canonical SMILES for butyl 4-(5-aminobenzotriazol-2-yl)benzoate is CCCCOC(=O)c1ccc(-n2nc3ccc(N)cc3n2)cc1.
What is the InChIKey of butyl 4-(5-aminobenzotriazol-2-yl)benzoate?
The InChIKey is OSHJBWNSOLARIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-3-10-23-17(22)12-4-7-14(8-5-12)21-19-15-9-6-13(18)11-16(15)20-21/h4-9,11H,2-3,10,18H2,1H3.
What are the key properties of butyl 4-(5-aminobenzotriazol-2-yl)benzoate?
butyl 4-(5-aminobenzotriazol-2-yl)benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(5-aminobenzotriazol-2-yl)benzoate is sourced from PubChem (CID 50879153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).