3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde

C15H21NO2 — CID 174809514

IUPAC3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCOc1ccc(CC2C(C=O)NCC2(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-15(2)10-16-14(9-17)13(15)8-11-4-6-12(18-3)7-5-11/h4-7,9,13-14,16H,8,10H2,1-3H3
InChIKeyIYCLTWVRACIALD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.05
Rot. Bonds4

About 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde

3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde (PubChem CID 174809514) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde
PubChem CID174809514
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde
SMILESCOc1ccc(CC2C(C=O)NCC2(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-15(2)10-16-14(9-17)13(15)8-11-4-6-12(18-3)7-5-11/h4-7,9,13-14,16H,8,10H2,1-3H3
InChIKeyIYCLTWVRACIALD-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]azetidine
CID 71756117
2-[(4-methoxyphenyl)methyl]-3,3-dimethylpiperidin-4-one;hydrochloride
CID 21448625
[2-[(4-methoxyphenyl)methyl]-3,3-dimethylcyclohexyl]methanol
CID 10956370
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
3-[(4-methoxyphenyl)methyl]azetidine
CID 16780470
(6R)-6-[(4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-one
CID 102215285
(2S,4R)-4-ethenyl-2-[(4-methoxyphenyl)methyl]-5,5-dimethyl-1,3-dioxane
CID 101132756
(3S)-3-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 92849982
(5S)-5-[(4-methoxyphenyl)methyl]-3-methylimidazolidin-4-one
CID 59883960
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
3,3-difluoro-4-[(4-methoxyphenyl)methyl]piperidine
CID 84702585
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde (CID 174809514) is 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde is COc1ccc(CC2C(C=O)NCC2(C)C)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
The InChIKey is IYCLTWVRACIALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2)10-16-14(9-17)13(15)8-11-4-6-12(18-3)7-5-11/h4-7,9,13-14,16H,8,10H2,1-3H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde?
3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde has a molecular weight of 247.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174809514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).