(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C13H22N4 — CID 55039297

IUPAC(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCn1ccnc1N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C13H22N4/c1-2-16-6-5-15-13(16)17-8-10-3-4-12(14)7-11(10)9-17/h5-6,10-12H,2-4,7-9,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyZDZOLBVOYOFOAY-UBNQGINQSA-N
MW234.35 g/mol
LogP1.47
Rot. Bonds2

About (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 55039297) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID55039297
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCCn1ccnc1N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C13H22N4/c1-2-16-6-5-15-13(16)17-8-10-3-4-12(14)7-11(10)9-17/h5-6,10-12H,2-4,7-9,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyZDZOLBVOYOFOAY-UBNQGINQSA-N
XLogP1.47
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

3-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-methylpyrazin-2-one
CID 62940977
1-(1-ethylimidazol-2-yl)-N-methylpyrrolidin-3-amine
CID 115300867
5-(1-butylimidazol-2-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106552991
3-bromo-1-(1-ethylimidazol-2-yl)-4-methylpiperidine
CID 102961110
[1-(1-propylimidazol-2-yl)pyrrolidin-3-yl]methanamine
CID 63975836
4-(1-bromoethyl)-1-(1-ethylimidazol-2-yl)piperidine
CID 106838681
[4-(1-ethylimidazol-2-yl)-6-methylmorpholin-2-yl]methanol
CID 102935092
5-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]pyridin-2-amine
CID 62137504
3-(3-aminopyrrolidin-1-yl)-1-ethylpyrazin-2-one
CID 62928142
N-[[1-(1-ethylimidazol-2-yl)piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62587780
N-[1-[1-(1-ethylimidazol-2-yl)piperidin-3-yl]ethyl]propan-1-amine
CID 63853520
5-[1-(3-ethoxypropyl)imidazol-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106553000

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 55039297) is (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CCn1ccnc1N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is ZDZOLBVOYOFOAY-UBNQGINQSA-N. The full InChI is InChI=1S/C13H22N4/c1-2-16-6-5-15-13(16)17-8-10-3-4-12(14)7-11(10)9-17/h5-6,10-12H,2-4,7-9,14H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 234.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(1-ethylimidazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 55039297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).