4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol

C16H16N4O — CID 174911432

IUPAC4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol
SMILESC=CCc1cc(CN)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H16N4O/c1-2-5-12-8-11(10-17)9-15(16(12)21)20-18-13-6-3-4-7-14(13)19-20/h2-4,6-9,21H,1,5,10,17H2
InChIKeyBOXKOXRVIPTNSA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.31
Rot. Bonds4

About 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol

4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol (PubChem CID 174911432) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol.

Molecular Properties

Compound Name4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol
PubChem CID174911432
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol
SMILESC=CCc1cc(CN)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C16H16N4O/c1-2-5-12-8-11(10-17)9-15(16(12)21)20-18-13-6-3-4-7-14(13)19-20/h2-4,6-9,21H,1,5,10,17H2
InChIKeyBOXKOXRVIPTNSA-UHFFFAOYSA-N
XLogP2.31
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol?
The IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol (CID 174911432) is 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol.
What is the SMILES notation for 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol?
The canonical SMILES for 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol is C=CCc1cc(CN)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol?
The InChIKey is BOXKOXRVIPTNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-5-12-8-11(10-17)9-15(16(12)21)20-18-13-6-3-4-7-14(13)19-20/h2-4,6-9,21H,1,5,10,17H2.
What are the key properties of 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol?
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol has a molecular weight of 280.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol is sourced from PubChem (CID 174911432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).