5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal

C18H22N2O — CID 167088463

IUPAC5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal
SMILESC=C(CCC(C=O)n1c(=C)c2cccc(C)c2c1=C)NC
InChIInChI=1S/C18H22N2O/c1-12-7-6-8-17-14(3)20(15(4)18(12)17)16(11-21)10-9-13(2)19-5/h6-8,11,16,19H,2-4,9-10H2,1,5H3
InChIKeyBQTSBWBXVARCFT-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.02
Rot. Bonds6

About 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal

5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal (PubChem CID 167088463) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal.

Molecular Properties

Compound Name5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal
PubChem CID167088463
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal
SMILESC=C(CCC(C=O)n1c(=C)c2cccc(C)c2c1=C)NC
InChIInChI=1S/C18H22N2O/c1-12-7-6-8-17-14(3)20(15(4)18(12)17)16(11-21)10-9-13(2)19-5/h6-8,11,16,19H,2-4,9-10H2,1,5H3
InChIKeyBQTSBWBXVARCFT-UHFFFAOYSA-N
XLogP2.02
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal?
The IUPAC name of 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal (CID 167088463) is 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal.
What is the SMILES notation for 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal?
The canonical SMILES for 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal is C=C(CCC(C=O)n1c(=C)c2cccc(C)c2c1=C)NC.
What is the InChIKey of 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal?
The InChIKey is BQTSBWBXVARCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-12-7-6-8-17-14(3)20(15(4)18(12)17)16(11-21)10-9-13(2)19-5/h6-8,11,16,19H,2-4,9-10H2,1,5H3.
What are the key properties of 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal?
5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal has a molecular weight of 282.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-2-(4-methyl-1,3-dimethylideneisoindol-2-yl)hex-5-enal is sourced from PubChem (CID 167088463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).