[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine

C16H14ClN3O — CID 60893719

IUPAC[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1cccc(-c2nc(Cc3cccc(Cl)c3)no2)c1
InChIInChI=1S/C16H14ClN3O/c17-14-6-2-3-11(8-14)9-15-19-16(21-20-15)13-5-1-4-12(7-13)10-18/h1-8H,9-10,18H2
InChIKeyGKCAVIPNECLENA-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.44
Rot. Bonds4

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

[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (PubChem CID 60893719) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
PubChem CID60893719
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine
SMILESNCc1cccc(-c2nc(Cc3cccc(Cl)c3)no2)c1
InChIInChI=1S/C16H14ClN3O/c17-14-6-2-3-11(8-14)9-15-19-16(21-20-15)13-5-1-4-12(7-13)10-18/h1-8H,9-10,18H2
InChIKeyGKCAVIPNECLENA-UHFFFAOYSA-N
XLogP3.44
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 60894442
2-amino-5-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 60837583
2-[5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylethanamine
CID 115345482
3-chloro-4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61399115
5-[3-(aminomethyl)phenyl]-1,2,4-oxadiazol-3-amine
CID 65417709
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
2-[4-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]imidazol-1-yl]ethanamine
CID 107496103
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 43329946
3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 63614342
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 60894269

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The IUPAC name of [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine (CID 60893719) is [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The canonical SMILES for [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is NCc1cccc(-c2nc(Cc3cccc(Cl)c3)no2)c1.
What is the InChIKey of [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
The InChIKey is GKCAVIPNECLENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-6-2-3-11(8-14)9-15-19-16(21-20-15)13-5-1-4-12(7-13)10-18/h1-8H,9-10,18H2.
What are the key properties of [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine?
[3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine has a molecular weight of 299.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 60893719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).