4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole

C22H24N4O2 — CID 174735299

IUPAC4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole
SMILESCCN1NN(Cc2ccccc2)c2ccccc21.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3.C7H7NO2/c1-2-17-14-10-6-7-11-15(14)18(16-17)12-13-8-4-3-5-9-13;8-6-3-1-5(2-4-6)7(9)10/h3-11,16H,2,12H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyIEDFBCGTRUERFA-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.92
Rot. Bonds4

About 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole

4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole (PubChem CID 174735299) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole.

Molecular Properties

Compound Name4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole
PubChem CID174735299
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole
SMILESCCN1NN(Cc2ccccc2)c2ccccc21.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H17N3.C7H7NO2/c1-2-17-14-10-6-7-11-15(14)18(16-17)12-13-8-4-3-5-9-13;8-6-3-1-5(2-4-6)7(9)10/h3-11,16H,2,12H2,1H3;1-4H,8H2,(H,9,10)
InChIKeyIEDFBCGTRUERFA-UHFFFAOYSA-N
XLogP3.92
TPSA81.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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bis(4-aminobenzoic acid);ethene
CID 158776608
1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
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benzoic acid;4-methylaniline
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4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
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CID 22148932

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole?
The IUPAC name of 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole (CID 174735299) is 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole.
What is the SMILES notation for 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole?
The canonical SMILES for 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole is CCN1NN(Cc2ccccc2)c2ccccc21.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole?
The InChIKey is IEDFBCGTRUERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3.C7H7NO2/c1-2-17-14-10-6-7-11-15(14)18(16-17)12-13-8-4-3-5-9-13;8-6-3-1-5(2-4-6)7(9)10/h3-11,16H,2,12H2,1H3;1-4H,8H2,(H,9,10).
What are the key properties of 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole?
4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole has a molecular weight of 376.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;1-benzyl-3-ethyl-2H-benzotriazole is sourced from PubChem (CID 174735299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).