2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde

C13H17NO2 — CID 64597755

IUPAC2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
SMILESCOCC1CCN(c2ccccc2C=O)C1
InChIInChI=1S/C13H17NO2/c1-16-10-11-6-7-14(8-11)13-5-3-2-4-12(13)9-15/h2-5,9,11H,6-8,10H2,1H3
InChIKeyBYKVODYMOFIUQX-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.97
Rot. Bonds4

About 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde

2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde (PubChem CID 64597755) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
PubChem CID64597755
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
SMILESCOCC1CCN(c2ccccc2C=O)C1
InChIInChI=1S/C13H17NO2/c1-16-10-11-6-7-14(8-11)13-5-3-2-4-12(13)9-15/h2-5,9,11H,6-8,10H2,1H3
InChIKeyBYKVODYMOFIUQX-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.97
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

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzaldehyde
CID 114798182
2-(4-ethylpiperidin-1-yl)benzaldehyde
CID 61421010
(1S)-1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 64597981
3-[3-(methoxymethyl)pyrrolidin-1-yl]pyridin-2-amine
CID 104540458
2-(4-benzylpiperidin-1-yl)benzaldehyde
CID 43167857
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]-N-methylpropan-1-amine
CID 112678178
2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 23293075
2-[(3R)-3-aminopiperidin-1-yl]benzaldehyde
CID 89110178
2-(3-ethoxypiperidin-1-yl)benzaldehyde
CID 54990320
1-[2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 64597980
[1-[2-(methoxymethyl)phenyl]pyrrolidin-3-yl]methanol
CID 64865830

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde (CID 64597755) is 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde is COCC1CCN(c2ccccc2C=O)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde?
The InChIKey is BYKVODYMOFIUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-10-11-6-7-14(8-11)13-5-3-2-4-12(13)9-15/h2-5,9,11H,6-8,10H2,1H3.
What are the key properties of 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde?
2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde has a molecular weight of 219.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde is sourced from PubChem (CID 64597755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).