2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol

C17H18N4O2 — CID 3736807

IUPAC2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol
SMILESOc1ccccc1C(N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O2/c22-16-8-4-1-5-13(16)17(20-9-11-23-12-10-20)21-15-7-3-2-6-14(15)18-19-21/h1-8,17,22H,9-12H2
InChIKeyTWGBZODMAUEXAP-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.02
Rot. Bonds3

About 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol

2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol (PubChem CID 3736807) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol
PubChem CID3736807
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol
SMILESOc1ccccc1C(N1CCOCC1)n1nnc2ccccc21
InChIInChI=1S/C17H18N4O2/c22-16-8-4-1-5-13(16)17(20-9-11-23-12-10-20)21-15-7-3-2-6-14(15)18-19-21/h1-8,17,22H,9-12H2
InChIKeyTWGBZODMAUEXAP-UHFFFAOYSA-N
XLogP2.02
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-yl(morpholin-4-yl)methyl]phenol?
The IUPAC name of 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol (CID 3736807) is 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol.
What is the SMILES notation for 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol?
The canonical SMILES for 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol is Oc1ccccc1C(N1CCOCC1)n1nnc2ccccc21.
What is the InChIKey of 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol?
The InChIKey is TWGBZODMAUEXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-16-8-4-1-5-13(16)17(20-9-11-23-12-10-20)21-15-7-3-2-6-14(15)18-19-21/h1-8,17,22H,9-12H2.
What are the key properties of 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol?
2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol has a molecular weight of 310.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzotriazol-1-yl(morpholin-4-yl)methyl]phenol is sourced from PubChem (CID 3736807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).