5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H22Cl2N2 — CID 66244159

IUPAC5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H22Cl2N2/c1-10(11-4-5-14(17)15(18)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3
InChIKeyCHMKNRFATXDYFZ-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.98
Rot. Bonds2

About 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66244159) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66244159
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(c1ccc(Cl)c(Cl)c1)N1CC2CNCC2C1(C)C
InChIInChI=1S/C16H22Cl2N2/c1-10(11-4-5-14(17)15(18)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3
InChIKeyCHMKNRFATXDYFZ-UHFFFAOYSA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208009
4,4-dimethyl-5-(1-thiophen-3-ylethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209753
5-[1-(2,5-difluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244785
1-[1-(3,4-dichlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678131
5-butan-2-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208787
5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208204
5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209551
5-(1-methoxypropan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241875
4,4-dimethyl-5-(2-phenylpropyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244366
5-(4-methoxybutan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209754
4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208974
3-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)butanoic acid
CID 66242144

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66244159) is 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(c1ccc(Cl)c(Cl)c1)N1CC2CNCC2C1(C)C.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CHMKNRFATXDYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-10(11-4-5-14(17)15(18)6-11)20-9-12-7-19-8-13(12)16(20,2)3/h4-6,10,12-13,19H,7-9H2,1-3H3.
What are the key properties of 5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[1-(3,4-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 313.27 g/mol, XLogP of 3.98, 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-dichlorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66244159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).