[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

C15H21N3O2 — CID 116703136

IUPAC[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCCOC(c1noc(C(N)c2ccccc2)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-4-19-13(10(2)3)14-17-15(20-18-14)12(16)11-8-6-5-7-9-11/h5-10,12-13H,4,16H2,1-3H3
InChIKeyUFCYRKKVMVFVMJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.85
Rot. Bonds6

About [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine

[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (PubChem CID 116703136) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.

Molecular Properties

Compound Name[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
PubChem CID116703136
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
SMILESCCOC(c1noc(C(N)c2ccccc2)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-4-19-13(10(2)3)14-17-15(20-18-14)12(16)11-8-6-5-7-9-11/h5-10,12-13H,4,16H2,1-3H3
InChIKeyUFCYRKKVMVFVMJ-UHFFFAOYSA-N
XLogP2.85
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116701976
3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 116733392
(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899946
5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 116701144
(3-ethyl-1,2,4-oxadiazol-5-yl)-phenylmethanamine;hydrochloride
CID 146064560
ethyl 5-[(S)-amino(phenyl)methyl]-1,2,4-oxadiazole-3-carboxylate
CID 104898772
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 116703243
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703194
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
(R)-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898831
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
(1S)-1-(3-benzhydryl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103822421

Frequently Asked Questions

What is the IUPAC name of [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The IUPAC name of [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine (CID 116703136) is [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine.
What is the SMILES notation for [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The canonical SMILES for [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is CCOC(c1noc(C(N)c2ccccc2)n1)C(C)C.
What is the InChIKey of [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
The InChIKey is UFCYRKKVMVFVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-19-13(10(2)3)14-17-15(20-18-14)12(16)11-8-6-5-7-9-11/h5-10,12-13H,4,16H2,1-3H3.
What are the key properties of [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine?
[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine has a molecular weight of 275.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine is sourced from PubChem (CID 116703136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).