(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine

C12H18N2 — CID 137487596

IUPAC(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine
SMILESCCN1CC2=C(C1)/N=C\C(C)/C=C\C2
InChIInChI=1S/C12H18N2/c1-3-14-8-11-6-4-5-10(2)7-13-12(11)9-14/h4-5,7,10H,3,6,8-9H2,1-2H3/b5-4-,13-7-
InChIKeyWYYQNSFQUGNREN-HJQJRMHTSA-N
MW190.29 g/mol
LogP2.24
Rot. Bonds1

About (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine

(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine (PubChem CID 137487596) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine.

Molecular Properties

Compound Name(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine
PubChem CID137487596
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine
SMILESCCN1CC2=C(C1)/N=C\C(C)/C=C\C2
InChIInChI=1S/C12H18N2/c1-3-14-8-11-6-4-5-10(2)7-13-12(11)9-14/h4-5,7,10H,3,6,8-9H2,1-2H3/b5-4-,13-7-
InChIKeyWYYQNSFQUGNREN-HJQJRMHTSA-N
XLogP2.24
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethyl-4H-azepin-2-yl)methyl]-N,2-dimethylpropan-1-amine
CID 131973545
3,7-dimethyl-6,8-dihydro-3H-pyrrolo[3,4-b]azepine
CID 143655314
N-(4-ethenyl-1-methyl-3,6-dihydro-2H-pyridin-5-yl)ethanimine
CID 145471360
N-[4-methyl-1-(3-methylbut-1-en-2-yl)-2,5-dihydropyrrol-3-yl]propan-1-imine
CID 169901566
N-[1-methyl-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrol-3-yl]ethanimine
CID 169924314
(E)-N-(1-ethyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)hex-2-en-1-imine
CID 170633779
1-(1,6-dimethyl-3,6-dihydro-2H-cyclopenta[b]pyrrol-2-yl)-N-methylmethanimine
CID 145236907

Frequently Asked Questions

What is the IUPAC name of (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine?
The IUPAC name of (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine (CID 137487596) is (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine.
What is the SMILES notation for (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine?
The canonical SMILES for (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine is CCN1CC2=C(C1)/N=C\C(C)/C=C\C2.
What is the InChIKey of (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine?
The InChIKey is WYYQNSFQUGNREN-HJQJRMHTSA-N. The full InChI is InChI=1S/C12H18N2/c1-3-14-8-11-6-4-5-10(2)7-13-12(11)9-14/h4-5,7,10H,3,6,8-9H2,1-2H3/b5-4-,13-7-.
What are the key properties of (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine?
(4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine has a molecular weight of 190.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-ethyl-3-methyl-3,6,7,9-tetrahydropyrrolo[3,4-b]azocine is sourced from PubChem (CID 137487596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).