3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol

C26H30N4O — CID 54325146

IUPAC3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol
SMILESCCN(CC)Cc1c(O)ccc(C(C)(C)c2ccccc2)c1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C26H30N4O/c1-5-30(6-2)17-20-24(31)15-13-21(26(3,4)19-10-8-7-9-11-19)25(20)18-12-14-22-23(16-18)28-29-27-22/h7-16,31H,5-6,17H2,1-4H3,(H,27,28,29)
InChIKeySUJRDOLMARAHMQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.50
Rot. Bonds7

About 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol

3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol (PubChem CID 54325146) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol
PubChem CID54325146
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol
SMILESCCN(CC)Cc1c(O)ccc(C(C)(C)c2ccccc2)c1-c1ccc2n[nH]nc2c1
InChIInChI=1S/C26H30N4O/c1-5-30(6-2)17-20-24(31)15-13-21(26(3,4)19-10-8-7-9-11-19)25(20)18-12-14-22-23(16-18)28-29-27-22/h7-16,31H,5-6,17H2,1-4H3,(H,27,28,29)
InChIKeySUJRDOLMARAHMQ-UHFFFAOYSA-N
XLogP5.50
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol 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 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol (CID 54325146) is 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol is CCN(CC)Cc1c(O)ccc(C(C)(C)c2ccccc2)c1-c1ccc2n[nH]nc2c1.
What is the InChIKey of 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is SUJRDOLMARAHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c1-5-30(6-2)17-20-24(31)15-13-21(26(3,4)19-10-8-7-9-11-19)25(20)18-12-14-22-23(16-18)28-29-27-22/h7-16,31H,5-6,17H2,1-4H3,(H,27,28,29).
What are the key properties of 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol?
3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 414.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazol-5-yl)-2-(diethylaminomethyl)-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 54325146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).