(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

C12H21N3O2 — CID 104901845

IUPAC(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCCOC(c1noc([C@@H](N)C(C)C)n1)C1CC1
InChIInChI=1S/C12H21N3O2/c1-4-16-10(8-5-6-8)11-14-12(17-15-11)9(13)7(2)3/h7-10H,4-6,13H2,1-3H3/t9-,10?/m0/s1
InChIKeyDXAAYXJVQNRLSM-RGURZIINSA-N
MW239.32 g/mol
LogP2.21
Rot. Bonds6

About (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine

(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (PubChem CID 104901845) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
PubChem CID104901845
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
SMILESCCOC(c1noc([C@@H](N)C(C)C)n1)C1CC1
InChIInChI=1S/C12H21N3O2/c1-4-16-10(8-5-6-8)11-14-12(17-15-11)9(13)7(2)3/h7-10H,4-6,13H2,1-3H3/t9-,10?/m0/s1
InChIKeyDXAAYXJVQNRLSM-RGURZIINSA-N
XLogP2.21
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781474
(1R)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 104909629
ethyl 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentanoate
CID 116704961
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116703876
2-amino-1-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 116743620
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 116733496
[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 116733877
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 116733466
2-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 116743617
2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 116703634
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
1-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743615

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine (CID 104901845) is (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is CCOC(c1noc([C@@H](N)C(C)C)n1)C1CC1.
What is the InChIKey of (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
The InChIKey is DXAAYXJVQNRLSM-RGURZIINSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-16-10(8-5-6-8)11-14-12(17-15-11)9(13)7(2)3/h7-10H,4-6,13H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine?
(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine has a molecular weight of 239.32 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 104901845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).