5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C17H26N2 — CID 66211465

IUPAC5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccc(C(C)N2CC3CNCC3C2C)cc1C
InChIInChI=1S/C17H26N2/c1-11-5-6-15(7-12(11)2)13(3)19-10-16-8-18-9-17(16)14(19)4/h5-7,13-14,16-18H,8-10H2,1-4H3
InChIKeyXIKYIVWABLQHKO-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.90
Rot. Bonds2

About 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66211465) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66211465
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1ccc(C(C)N2CC3CNCC3C2C)cc1C
InChIInChI=1S/C17H26N2/c1-11-5-6-15(7-12(11)2)13(3)19-10-16-8-18-9-17(16)14(19)4/h5-7,13-14,16-18H,8-10H2,1-4H3
InChIKeyXIKYIVWABLQHKO-UHFFFAOYSA-N
XLogP2.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66211465) is 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1ccc(C(C)N2CC3CNCC3C2C)cc1C.
What is the InChIKey of 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XIKYIVWABLQHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-11-5-6-15(7-12(11)2)13(3)19-10-16-8-18-9-17(16)14(19)4/h5-7,13-14,16-18H,8-10H2,1-4H3.
What are the key properties of 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 258.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethylphenyl)ethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66211465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).