1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde

C17H21NO — CID 133155149

IUPAC1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCCC(C)n1c(C=O)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C17H21NO/c1-4-14(3)18-16(9-10-17(18)12-19)11-15-7-5-13(2)6-8-15/h5-10,12,14H,4,11H2,1-3H3
InChIKeyGBNOJVQFJWJALR-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.17
Rot. Bonds5

About 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde

1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 133155149) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
PubChem CID133155149
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCCC(C)n1c(C=O)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C17H21NO/c1-4-14(3)18-16(9-10-17(18)12-19)11-15-7-5-13(2)6-8-15/h5-10,12,14H,4,11H2,1-3H3
InChIKeyGBNOJVQFJWJALR-UHFFFAOYSA-N
XLogP4.17
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.17
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

1-[(2R)-butan-2-yl]-5-propylpyrrole-2-carbaldehyde
CID 100793040
5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)pyrrole-2-carbaldehyde
CID 100793501
1-[(2R)-butan-2-yl]-5-butylpyrrole-2-carbaldehyde
CID 100793138
1-[(2R)-butan-2-yl]-5-(2-phenylethyl)pyrrole-2-carbaldehyde
CID 100793384
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
CID 100793547
1-[(2S)-butan-2-yl]-2,5-dimethylpyrrole
CID 7036282
1-[(2R)-butan-2-yl]pyrrole-2-carbaldehyde
CID 93059389
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
formaldehyde;1-methyl-4-(2-methylbutyl)benzene
CID 143236225
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde (CID 133155149) is 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde is CCC(C)n1c(C=O)ccc1Cc1ccc(C)cc1.
What is the InChIKey of 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is GBNOJVQFJWJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-4-14(3)18-16(9-10-17(18)12-19)11-15-7-5-13(2)6-8-15/h5-10,12,14H,4,11H2,1-3H3.
What are the key properties of 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde?
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 255.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 133155149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).