(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

C12H23N3O2 — CID 104900343

IUPAC(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCOC(CC)c1noc([C@@H](N)[C@@H](C)CC)n1
InChIInChI=1S/C12H23N3O2/c1-5-8(4)10(13)12-14-11(15-17-12)9(6-2)16-7-3/h8-10H,5-7,13H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyKUPHLQZYVRPEKP-SMILAEQMSA-N
MW241.33 g/mol
LogP2.60
Rot. Bonds7

About (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine

(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (PubChem CID 104900343) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
PubChem CID104900343
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
SMILESCCOC(CC)c1noc([C@@H](N)[C@@H](C)CC)n1
InChIInChI=1S/C12H23N3O2/c1-5-8(4)10(13)12-14-11(15-17-12)9(6-2)16-7-3/h8-10H,5-7,13H2,1-4H3/t8-,9?,10-/m0/s1
InChIKeyKUPHLQZYVRPEKP-SMILAEQMSA-N
XLogP2.60
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900344
1-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116701835
6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]heptan-2-amine
CID 116701890
(1S)-1-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900222
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 116733133
[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116701976
2-methyl-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)butan-1-amine
CID 61319735
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 116732543
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-N,4-dimethylpentan-2-amine
CID 116733157
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 116733136
5-(1-amino-2-methylbutyl)-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 115753218

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The IUPAC name of (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine (CID 104900343) is (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine.
What is the SMILES notation for (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The canonical SMILES for (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is CCOC(CC)c1noc([C@@H](N)[C@@H](C)CC)n1.
What is the InChIKey of (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
The InChIKey is KUPHLQZYVRPEKP-SMILAEQMSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-5-8(4)10(13)12-14-11(15-17-12)9(6-2)16-7-3/h8-10H,5-7,13H2,1-4H3/t8-,9?,10-/m0/s1.
What are the key properties of (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine?
(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine has a molecular weight of 241.33 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 104900343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).