3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal

C16H23NO3 — CID 117444459

IUPAC3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO3/c1-12(7-9-18)13-4-5-15(16(10-13)19-3)20-14-6-8-17(2)11-14/h4-5,9-10,12,14H,6-8,11H2,1-3H3
InChIKeyQTUOBICREWUBAY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.47
Rot. Bonds6

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

3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal (PubChem CID 117444459) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal.

Molecular Properties

Compound Name3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
PubChem CID117444459
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
SMILESCOc1cc(C(C)CC=O)ccc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO3/c1-12(7-9-18)13-4-5-15(16(10-13)19-3)20-14-6-8-17(2)11-14/h4-5,9-10,12,14H,6-8,11H2,1-3H3
InChIKeyQTUOBICREWUBAY-UHFFFAOYSA-N
XLogP2.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.47
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

2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-1-amine
CID 117415732
3-[3-methoxy-4-(thian-4-yloxy)phenyl]butanal
CID 117475106
3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]butanal
CID 117378992
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]butanal
CID 117415121
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 115005056
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444677
3-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]butan-1-amine
CID 117415717
3-amino-3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493373
3-[4-(1-methylazetidin-3-yl)oxyphenyl]butanal
CID 117338485
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetic acid
CID 117475980

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal?
The IUPAC name of 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal (CID 117444459) is 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal.
What is the SMILES notation for 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal?
The canonical SMILES for 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal is COc1cc(C(C)CC=O)ccc1OC1CCN(C)C1.
What is the InChIKey of 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal?
The InChIKey is QTUOBICREWUBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(7-9-18)13-4-5-15(16(10-13)19-3)20-14-6-8-17(2)11-14/h4-5,9-10,12,14H,6-8,11H2,1-3H3.
What are the key properties of 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal?
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal has a molecular weight of 277.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal is sourced from PubChem (CID 117444459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).