4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde

C13H17NO — CID 79189106

IUPAC4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2)CC1C
InChIInChI=1S/C13H17NO/c1-10-7-14(8-11(10)2)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyLIDBOXVLZCTEBZ-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.59
Rot. Bonds2

About 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde

4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde (PubChem CID 79189106) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
PubChem CID79189106
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde
SMILESCC1CN(c2ccc(C=O)cc2)CC1C
InChIInChI=1S/C13H17NO/c1-10-7-14(8-11(10)2)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3
InChIKeyLIDBOXVLZCTEBZ-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.59
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 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde (CID 79189106) is 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde is CC1CN(c2ccc(C=O)cc2)CC1C.
What is the InChIKey of 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is LIDBOXVLZCTEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-7-14(8-11(10)2)13-5-3-12(9-15)4-6-13/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde?
4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 79189106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).