4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol

C16H15N3O2 — CID 60894442

IUPAC4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
SMILESNCc1cccc(-c2nc(Cc3ccc(O)cc3)no2)c1
InChIInChI=1S/C16H15N3O2/c17-10-12-2-1-3-13(8-12)16-18-15(19-21-16)9-11-4-6-14(20)7-5-11/h1-8,20H,9-10,17H2
InChIKeyYMBHKGMCQHUWGR-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.49
Rot. Bonds4

About 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol

4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol (PubChem CID 60894442) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
PubChem CID60894442
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
SMILESNCc1cccc(-c2nc(Cc3ccc(O)cc3)no2)c1
InChIInChI=1S/C16H15N3O2/c17-10-12-2-1-3-13(8-12)16-18-15(19-21-16)9-11-4-6-14(20)7-5-11/h1-8,20H,9-10,17H2
InChIKeyYMBHKGMCQHUWGR-UHFFFAOYSA-N
XLogP2.49
TPSA85.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 60893719
2-[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine
CID 115345482
5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-amine
CID 65417709
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 63846805
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152232
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136903992
[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 60894269
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104704099
4-[[5-(2-amino-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 81498942
2-[3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63793713
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 106484747

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol (CID 60894442) is 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol is NCc1cccc(-c2nc(Cc3ccc(O)cc3)no2)c1.
What is the InChIKey of 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol?
The InChIKey is YMBHKGMCQHUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-12-2-1-3-13(8-12)16-18-15(19-21-16)9-11-4-6-14(20)7-5-11/h1-8,20H,9-10,17H2.
What are the key properties of 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol?
4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol has a molecular weight of 281.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol is sourced from PubChem (CID 60894442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).