2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C25H36N4O — CID 15219414

IUPAC2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCN(CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C25H36N4O/c1-8-28(9-2)16-18-14-19(25(6,7)17-24(3,4)5)15-22(23(18)30)29-26-20-12-10-11-13-21(20)27-29/h10-15,30H,8-9,16-17H2,1-7H3
InChIKeyTVZCECSMKINYRT-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.68
Rot. Bonds7

About 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 15219414) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID15219414
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC Name2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCN(CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C25H36N4O/c1-8-28(9-2)16-18-14-19(25(6,7)17-24(3,4)5)15-22(23(18)30)29-26-20-12-10-11-13-21(20)27-29/h10-15,30H,8-9,16-17H2,1-7H3
InChIKeyTVZCECSMKINYRT-UHFFFAOYSA-N
XLogP5.68
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 15219414) is 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CCN(CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is TVZCECSMKINYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O/c1-8-28(9-2)16-18-14-19(25(6,7)17-24(3,4)5)15-22(23(18)30)29-26-20-12-10-11-13-21(20)27-29/h10-15,30H,8-9,16-17H2,1-7H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 408.59 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-(diethylaminomethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 15219414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).