1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

C21H19N3O2 — CID 73388993

IUPAC1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(O)c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1
InChIInChI=1S/C21H19N3O2/c1-14(25)16-8-5-9-17(10-16)18-11-19(21-20(12-18)23-26-24-21)22-13-15-6-3-2-4-7-15/h2-12,14,22,25H,13H2,1H3
InChIKeyPNEGAQCZCNAMNT-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.56
Rot. Bonds5

About 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol

1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (PubChem CID 73388993) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
PubChem CID73388993
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
SMILESCC(O)c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1
InChIInChI=1S/C21H19N3O2/c1-14(25)16-8-5-9-17(10-16)18-11-19(21-20(12-18)23-26-24-21)22-13-15-6-3-2-4-7-15/h2-12,14,22,25H,13H2,1H3
InChIKeyPNEGAQCZCNAMNT-UHFFFAOYSA-N
XLogP4.56
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The IUPAC name of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol (CID 73388993) is 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The canonical SMILES for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is CC(O)c1cccc(-c2cc(NCc3ccccc3)c3nonc3c2)c1.
What is the InChIKey of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
The InChIKey is PNEGAQCZCNAMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14(25)16-8-5-9-17(10-16)18-11-19(21-20(12-18)23-26-24-21)22-13-15-6-3-2-4-7-15/h2-12,14,22,25H,13H2,1H3.
What are the key properties of 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol?
1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol has a molecular weight of 345.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(benzylamino)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol is sourced from PubChem (CID 73388993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).