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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Related Compounds

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CID 174604557
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2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
CID 174569973
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
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2-hydroxy-1,3,3-trimethyl-1H-isoindole
CID 67547990
(3S,5S)-2-benzyl-3-(2-fluorophenyl)-5-methyl-1,2-oxazolidine-5-carbaldehyde
CID 102430239
3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
CID 174769497
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
1-benzyl-3,3-dimethyl-2-prop-2-enyl-2H-indole
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2-(1-benzyl-2-hydroxy-2-methyl-3H-indol-3-yl)acetic acid
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CID 175564059

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).