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

C16H21N3O2 — CID 116703729

IUPAC[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
SMILESCCOC(c1noc(Cc2ccccc2CN)n1)C1CC1
InChIInChI=1S/C16H21N3O2/c1-2-20-15(11-7-8-11)16-18-14(21-19-16)9-12-5-3-4-6-13(12)10-17/h3-6,11,15H,2,7-10,17H2,1H3
InChIKeyIAAIDUWXGRILPF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.61
Rot. Bonds7

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

[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine (PubChem CID 116703729) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
PubChem CID116703729
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
SMILESCCOC(c1noc(Cc2ccccc2CN)n1)C1CC1
InChIInChI=1S/C16H21N3O2/c1-2-20-15(11-7-8-11)16-18-14(21-19-16)9-12-5-3-4-6-13(12)10-17/h3-6,11,15H,2,7-10,17H2,1H3
InChIKeyIAAIDUWXGRILPF-UHFFFAOYSA-N
XLogP2.61
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The IUPAC name of [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine (CID 116703729) is [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The canonical SMILES for [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine is CCOC(c1noc(Cc2ccccc2CN)n1)C1CC1.
What is the InChIKey of [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
The InChIKey is IAAIDUWXGRILPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-20-15(11-7-8-11)16-18-14(21-19-16)9-12-5-3-4-6-13(12)10-17/h3-6,11,15H,2,7-10,17H2,1H3.
What are the key properties of [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine?
[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine has a molecular weight of 287.36 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 116703729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).