2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C16H20N2O2 — CID 103979923

IUPAC2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCNC(C)c1cccc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17-2)11-5-3-6-12(9-11)18-15(19)13-7-4-8-14(13)16(18)20/h3,5-6,9-10,13-14,17H,4,7-8H2,1-2H3
InChIKeyMKXMYTPOSZQITJ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.26
Rot. Bonds3

About 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 103979923) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID103979923
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCNC(C)c1cccc(N2C(=O)C3CCCC3C2=O)c1
InChIInChI=1S/C16H20N2O2/c1-10(17-2)11-5-3-6-12(9-11)18-15(19)13-7-4-8-14(13)16(18)20/h3,5-6,9-10,13-14,17H,4,7-8H2,1-2H3
InChIKeyMKXMYTPOSZQITJ-UHFFFAOYSA-N
XLogP2.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[1-(methylamino)ethyl]phenyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 43653750
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214
(3aS,7aR)-2-[(1S)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 40601123
(3aS,7aR)-2-[(1R)-1-(3-pyrrol-1-ylphenyl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 40601138
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
CID 19133305
N-[3-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507810
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(2R,6S)-2,6-dimethyl-N-[3-[1-(methylamino)ethyl]phenyl]piperidine-1-carboxamide
CID 104968384
2-(3,4-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732797
N-methyl-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 16640542

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 103979923) is 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CNC(C)c1cccc(N2C(=O)C3CCCC3C2=O)c1.
What is the InChIKey of 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is MKXMYTPOSZQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(17-2)11-5-3-6-12(9-11)18-15(19)13-7-4-8-14(13)16(18)20/h3,5-6,9-10,13-14,17H,4,7-8H2,1-2H3.
What are the key properties of 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 272.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(methylamino)ethyl]phenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 103979923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).