3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde

C13H17NO2 — CID 117051893

IUPAC3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
SMILESCN1CCCC1COc1cccc(C=O)c1
InChIInChI=1S/C13H17NO2/c1-14-7-3-5-12(14)10-16-13-6-2-4-11(8-13)9-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3
InChIKeyASVXMNKGCNQCDB-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.97
Rot. Bonds4

About 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde

3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde (PubChem CID 117051893) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
PubChem CID117051893
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde
SMILESCN1CCCC1COc1cccc(C=O)c1
InChIInChI=1S/C13H17NO2/c1-14-7-3-5-12(14)10-16-13-6-2-4-11(8-13)9-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3
InChIKeyASVXMNKGCNQCDB-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

3-[6-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]benzaldehyde
CID 121284214
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
3-(cyclobutylmethoxy)benzaldehyde
CID 58027526
3-[(1-methylpiperidin-2-yl)methoxy]-N-[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]aniline
CID 20738719
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613
3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-[(E)-2-phenylethenyl]pyridine;dihydrochloride
CID 22872690
[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 102814695
3-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propoxy]benzaldehyde
CID 99991988
3-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]butoxy]benzaldehyde
CID 99992136
(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
2-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54335638
(2S)-2-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpyrrolidine
CID 143189445

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde?
The IUPAC name of 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde (CID 117051893) is 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde is CN1CCCC1COc1cccc(C=O)c1.
What is the InChIKey of 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde?
The InChIKey is ASVXMNKGCNQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-7-3-5-12(14)10-16-13-6-2-4-11(8-13)9-15/h2,4,6,8-9,12H,3,5,7,10H2,1H3.
What are the key properties of 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde?
3-[(1-methylpyrrolidin-2-yl)methoxy]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 3-[(1-methylpyrrolidin-2-yl)methoxy]benzaldehyde is sourced from PubChem (CID 117051893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).