4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol

C17H18N4O — CID 174385560

IUPAC4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol
SMILESCC=CCc1cc(CN)cc(-c2cccc3n[nH]nc23)c1O
InChIInChI=1S/C17H18N4O/c1-2-3-5-12-8-11(10-18)9-14(17(12)22)13-6-4-7-15-16(13)20-21-19-15/h2-4,6-9,22H,5,10,18H2,1H3,(H,19,20,21)
InChIKeyPEQAFBWIWSFHSZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.91
Rot. Bonds4

About 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol

4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol (PubChem CID 174385560) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol.

Molecular Properties

Compound Name4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol
PubChem CID174385560
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol
SMILESCC=CCc1cc(CN)cc(-c2cccc3n[nH]nc23)c1O
InChIInChI=1S/C17H18N4O/c1-2-3-5-12-8-11(10-18)9-14(17(12)22)13-6-4-7-15-16(13)20-21-19-15/h2-4,6-9,22H,5,10,18H2,1H3,(H,19,20,21)
InChIKeyPEQAFBWIWSFHSZ-UHFFFAOYSA-N
XLogP2.91
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2H-benzotriazol-4-yl)-6-hexadecyl-4-methylphenol
CID 141058122
[3-[4-(2H-benzotriazol-4-yl)-3-hydroxyphenyl]-2-hydroxypropyl] but-2-enoate
CID 141331672
4-(2-tert-butylphenyl)-2H-benzotriazole
CID 154366166
4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol
CID 174966168
3-(2H-benzotriazol-4-yl)-2-[[2-(2H-benzotriazol-4-yl)-6-hydroxy-4-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenol
CID 89439561
4-(aminomethyl)-2-(5-chloro-2H-benzotriazol-4-yl)phenol
CID 174359998
2H-benzotriazol-4-ol;formic acid
CID 175461289
4-but-2-enyl-2-(3-but-2-enyl-5-chloro-4-hydroxyphenyl)-6-chlorophenol
CID 77387302
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-prop-2-enylphenol
CID 174911432
2-(2H-benzotriazol-4-yloxy)-6-methylphenol
CID 175070691
phenyl 2-(2H-benzotriazol-4-yl)benzoate
CID 20556611
2H-benzotriazol-4-ylboronic acid
CID 119085064

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol?
The IUPAC name of 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol (CID 174385560) is 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol.
What is the SMILES notation for 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol?
The canonical SMILES for 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol is CC=CCc1cc(CN)cc(-c2cccc3n[nH]nc23)c1O.
What is the InChIKey of 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol?
The InChIKey is PEQAFBWIWSFHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-3-5-12-8-11(10-18)9-14(17(12)22)13-6-4-7-15-16(13)20-21-19-15/h2-4,6-9,22H,5,10,18H2,1H3,(H,19,20,21).
What are the key properties of 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol?
4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol has a molecular weight of 294.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(2H-benzotriazol-4-yl)-6-but-2-enylphenol is sourced from PubChem (CID 174385560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).