3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde

C16H23NO2 — CID 83219096

IUPAC3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCCC1CCC(C)N1Cc1cc(C=O)ccc1OC
InChIInChI=1S/C16H23NO2/c1-4-15-7-5-12(2)17(15)10-14-9-13(11-18)6-8-16(14)19-3/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3
InChIKeyBDRCHUAGQKWUMQ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.27
Rot. Bonds5

About 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde

3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 83219096) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID83219096
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCCC1CCC(C)N1Cc1cc(C=O)ccc1OC
InChIInChI=1S/C16H23NO2/c1-4-15-7-5-12(2)17(15)10-14-9-13(11-18)6-8-16(14)19-3/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3
InChIKeyBDRCHUAGQKWUMQ-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 83136835
3-[(2,4-dimethylpiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62330700
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxyaniline
CID 83227764
5-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-methoxybenzoic acid
CID 83221179
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
3-[(3-aminopiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62035741
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
3-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 82015484
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62023908
4-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzaldehyde
CID 163990901

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde (CID 83219096) is 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde is CCC1CCC(C)N1Cc1cc(C=O)ccc1OC.
What is the InChIKey of 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is BDRCHUAGQKWUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-15-7-5-12(2)17(15)10-14-9-13(11-18)6-8-16(14)19-3/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3.
What are the key properties of 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 261.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 83219096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).