3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde

C14H19NO3 — CID 117052352

IUPAC3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC1CCN(C)C1
InChIInChI=1S/C14H19NO3/c1-15-6-5-12(8-15)10-18-13-4-3-11(9-16)7-14(13)17-2/h3-4,7,9,12H,5-6,8,10H2,1-2H3
InChIKeyCCGQHHRTWQDMRZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.84
Rot. Bonds5

About 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde

3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde (PubChem CID 117052352) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
PubChem CID117052352
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)ccc1OCC1CCN(C)C1
InChIInChI=1S/C14H19NO3/c1-15-6-5-12(8-15)10-18-13-4-3-11(9-16)7-14(13)17-2/h3-4,7,9,12H,5-6,8,10H2,1-2H3
InChIKeyCCGQHHRTWQDMRZ-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzaldehyde
CID 63273928
4-(cyclopropylmethoxymethoxy)-3-methoxybenzaldehyde
CID 106929603
3-[(2-methoxy-5-methylphenoxy)methyl]-1-methylpyrrolidine
CID 145385406
3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
CID 122142329
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-methoxybenzaldehyde
CID 99991929
4-[(2-methoxy-4-nitrophenoxy)methyl]-1-methylpiperidine
CID 59815628
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
3-methoxy-4-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
CID 82037764
4-(cyclopropylmethoxy)-3-(difluoromethoxy)benzaldehyde
CID 19705426
ethane;methane;3-methoxy-4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methoxy]benzaldehyde
CID 143712184
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde (CID 117052352) is 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde is COc1cc(C=O)ccc1OCC1CCN(C)C1.
What is the InChIKey of 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde?
The InChIKey is CCGQHHRTWQDMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15-6-5-12(8-15)10-18-13-4-3-11(9-16)7-14(13)17-2/h3-4,7,9,12H,5-6,8,10H2,1-2H3.
What are the key properties of 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde?
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 117052352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).