3-(diethylaminomethyl)-4-methoxybenzaldehyde

C13H19NO2 — CID 590897

IUPAC3-(diethylaminomethyl)-4-methoxybenzaldehyde
SMILESCCN(CC)Cc1cc(C=O)ccc1OC
InChIInChI=1S/C13H19NO2/c1-4-14(5-2)9-12-8-11(10-15)6-7-13(12)16-3/h6-8,10H,4-5,9H2,1-3H3
InChIKeyNWINHGROAQWCPR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.35
Rot. Bonds6

About 3-(diethylaminomethyl)-4-methoxybenzaldehyde

3-(diethylaminomethyl)-4-methoxybenzaldehyde (PubChem CID 590897) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(diethylaminomethyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(diethylaminomethyl)-4-methoxybenzaldehyde
PubChem CID590897
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(diethylaminomethyl)-4-methoxybenzaldehyde
SMILESCCN(CC)Cc1cc(C=O)ccc1OC
InChIInChI=1S/C13H19NO2/c1-4-14(5-2)9-12-8-11(10-15)6-7-13(12)16-3/h6-8,10H,4-5,9H2,1-3H3
InChIKeyNWINHGROAQWCPR-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminomethyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(diethylaminomethyl)-4-methoxybenzaldehyde (CID 590897) is 3-(diethylaminomethyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(diethylaminomethyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(diethylaminomethyl)-4-methoxybenzaldehyde is CCN(CC)Cc1cc(C=O)ccc1OC.
What is the InChIKey of 3-(diethylaminomethyl)-4-methoxybenzaldehyde?
The InChIKey is NWINHGROAQWCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-14(5-2)9-12-8-11(10-15)6-7-13(12)16-3/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 3-(diethylaminomethyl)-4-methoxybenzaldehyde?
3-(diethylaminomethyl)-4-methoxybenzaldehyde has a molecular weight of 221.30 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminomethyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 590897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).