5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane

C17H27ClN2O — CID 169122745

IUPAC5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane
SMILESCC.CC1C2CN(Cc3ccc(Cl)cc3O)CC2CN1C
InChIInChI=1S/C15H21ClN2O.C2H6/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19;1-2/h3-5,10,12,14,19H,6-9H2,1-2H3;1-2H3
InChIKeyGASFCUJRYAJLCO-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.45
Rot. Bonds2

About 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane

5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane (PubChem CID 169122745) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane.

Molecular Properties

Compound Name5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane
PubChem CID169122745
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane
SMILESCC.CC1C2CN(Cc3ccc(Cl)cc3O)CC2CN1C
InChIInChI=1S/C15H21ClN2O.C2H6/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19;1-2/h3-5,10,12,14,19H,6-9H2,1-2H3;1-2H3
InChIKeyGASFCUJRYAJLCO-UHFFFAOYSA-N
XLogP3.45
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S,3aS,6aR)-2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chlorophenol
CID 169123334
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 118140383
5-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79187911
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
CID 63862971
5-chloro-2-[[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 167886526
(3R,3aS,6aR)-5-[(3-chlorophenyl)methyl]-2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329841
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
5-chloro-2-[(2,6-dimethylmorpholin-4-yl)methyl]aniline
CID 62100073
1-[(2-amino-4-chlorophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81463915
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane?
The IUPAC name of 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane (CID 169122745) is 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane.
What is the SMILES notation for 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane?
The canonical SMILES for 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane is CC.CC1C2CN(Cc3ccc(Cl)cc3O)CC2CN1C.
What is the InChIKey of 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane?
The InChIKey is GASFCUJRYAJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O.C2H6/c1-10-14-9-18(8-12(14)6-17(10)2)7-11-3-4-13(16)5-15(11)19;1-2/h3-5,10,12,14,19H,6-9H2,1-2H3;1-2H3.
What are the key properties of 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane?
5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane has a molecular weight of 310.87 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,3-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]phenol;ethane is sourced from PubChem (CID 169122745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).