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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Related Compounds

1-benzyl-2,2,6,6-tetramethylpiperidine-4-carbaldehyde
CID 170430014
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
1-benzyl-5,5-diethyl-2-methylpiperazine
CID 64862341
5-benzyl-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 67355077
4-benzyl-1-ethylpiperazine-2-carbaldehyde
CID 174607288
1-benzyl-3-methylpiperidine-2-carbaldehyde
CID 100994967
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
[(3R)-1-benzyl-5,5-dimethylpiperidin-3-yl]carbamic acid
CID 129241403
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
CID 174540012
2-(1-benzyl-3-methylazetidin-2-yl)acetaldehyde
CID 123968798

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).