1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde

C14H19NO — CID 174872704

IUPAC1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCC1(C)CC(C=O)N(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-14(2)8-13(10-16)15(11-14)9-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyBSDKZTUSWKRCEC-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.49
Rot. Bonds3

About 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde

1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde (PubChem CID 174872704) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
PubChem CID174872704
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCC1(C)CC(C=O)N(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c1-14(2)8-13(10-16)15(11-14)9-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3
InChIKeyBSDKZTUSWKRCEC-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.49
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 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde?
The IUPAC name of 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde (CID 174872704) is 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde is CC1(C)CC(C=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde?
The InChIKey is BSDKZTUSWKRCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-14(2)8-13(10-16)15(11-14)9-12-6-4-3-5-7-12/h3-7,10,13H,8-9,11H2,1-2H3.
What are the key properties of 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde?
1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,4-dimethylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174872704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).