2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde

C18H19NO — CID 174540012

IUPAC2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
SMILESCC1(C)c2ccccc2C(C=O)N1Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-18(2)16-11-7-6-10-15(16)17(13-20)19(18)12-14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKeyLWCWQCGLVAFCFK-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.68
Rot. Bonds3

About 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde

2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde (PubChem CID 174540012) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
PubChem CID174540012
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
SMILESCC1(C)c2ccccc2C(C=O)N1Cc1ccccc1
InChIInChI=1S/C18H19NO/c1-18(2)16-11-7-6-10-15(16)17(13-20)19(18)12-14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3
InChIKeyLWCWQCGLVAFCFK-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde (CID 174540012) is 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde is CC1(C)c2ccccc2C(C=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde?
The InChIKey is LWCWQCGLVAFCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2)16-11-7-6-10-15(16)17(13-20)19(18)12-14-8-4-3-5-9-14/h3-11,13,17H,12H2,1-2H3.
What are the key properties of 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde?
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde has a molecular weight of 265.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde is sourced from PubChem (CID 174540012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).