2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine

C18H27N3O2 — CID 118752966

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCC2C1CCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O2/c1-19(2)9-10-20-7-5-16-15(20)6-8-21(16)12-14-3-4-17-18(11-14)23-13-22-17/h3-4,11,15-16H,5-10,12-13H2,1-2H3
InChIKeyGPXOGPUSWKNCEN-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.63
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine

2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine (PubChem CID 118752966) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
PubChem CID118752966
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1CCC2C1CCN2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O2/c1-19(2)9-10-20-7-5-16-15(20)6-8-21(16)12-14-3-4-17-18(11-14)23-13-22-17/h3-4,11,15-16H,5-10,12-13H2,1-2H3
InChIKeyGPXOGPUSWKNCEN-UHFFFAOYSA-N
XLogP1.63
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

(3aR,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460729
(3aR,6aS)-4-(1,3-benzodioxol-5-ylmethyl)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127022303
1-[(2S,3aR,7aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460068
(3aR,5R,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461722
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-2-yl]methanol
CID 23935026
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383581
1-(1,3-benzodioxol-5-ylmethyl)-4-methylpyrrolidin-3-amine
CID 103575187
cis-(1R,2S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-2-pyrrolidin-1-ylcyclohexan-1-amine;dihydrobromide
CID 14771481
trans-(1R,2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohexan-1-ol
CID 15925791
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine (CID 118752966) is 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine is CN(C)CCN1CCC2C1CCN2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
The InChIKey is GPXOGPUSWKNCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-19(2)9-10-20-7-5-16-15(20)6-8-21(16)12-14-3-4-17-18(11-14)23-13-22-17/h3-4,11,15-16H,5-10,12-13H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine?
2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine has a molecular weight of 317.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 118752966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).