2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol

C16H18N4O — CID 15959249

IUPAC2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol
SMILESCN(C)c1ccc(C(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3
InChIKeyNUSWVZRFMFNTTJ-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.23
Rot. Bonds4

About 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol

2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol (PubChem CID 15959249) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol
PubChem CID15959249
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol
SMILESCN(C)c1ccc(C(O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3
InChIKeyNUSWVZRFMFNTTJ-UHFFFAOYSA-N
XLogP2.23
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol 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 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol (CID 15959249) is 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol is CN(C)c1ccc(C(O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol?
The InChIKey is NUSWVZRFMFNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-19(2)13-9-7-12(8-10-13)16(21)11-20-15-6-4-3-5-14(15)17-18-20/h3-10,16,21H,11H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol?
2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol has a molecular weight of 282.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[4-(dimethylamino)phenyl]ethanol is sourced from PubChem (CID 15959249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).