1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

C16H19NO — CID 64693629

IUPAC1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCc1ccccc1Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C16H19NO/c1-4-14-7-5-6-8-15(14)10-17-12(2)9-16(11-18)13(17)3/h5-9,11H,4,10H2,1-3H3
InChIKeyKQPYUPDXARCNMK-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.53
Rot. Bonds4

About 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 64693629) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID64693629
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCCc1ccccc1Cn1c(C)cc(C=O)c1C
InChIInChI=1S/C16H19NO/c1-4-14-7-5-6-8-15(14)10-17-12(2)9-16(11-18)13(17)3/h5-9,11H,4,10H2,1-3H3
InChIKeyKQPYUPDXARCNMK-UHFFFAOYSA-N
XLogP3.53
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.53
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

2,5-dimethyl-1-[(4-methyl-3-pyridinyl)methyl]pyrrole-3-carbaldehyde
CID 114956284
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 23008567
2,5-dimethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrole-3-carbaldehyde
CID 62056250
2,5-dimethyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-3-carbaldehyde
CID 106418161
2,5-dimethyl-1-(2-phenoxyethyl)pyrrole-3-carbaldehyde
CID 6493745
2,5-dimethyl-1-[2-(3-methylphenyl)ethyl]pyrrole-3-carbaldehyde
CID 62312680
1-(2,2-dimethylbutyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 103461869
2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrole-3-carbaldehyde
CID 23008585
2-(3-formyl-2,5-dimethylpyrrol-1-yl)acetonitrile
CID 39869824
2,5-dimethyl-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-3-carbaldehyde
CID 106402123
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 10851959
2,5-dimethyl-1-(1,3-thiazol-4-ylmethyl)pyrrole-3-carbaldehyde
CID 63830805

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 64693629) is 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is CCc1ccccc1Cn1c(C)cc(C=O)c1C.
What is the InChIKey of 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is KQPYUPDXARCNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-14-7-5-6-8-15(14)10-17-12(2)9-16(11-18)13(17)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 241.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylphenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 64693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).