2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde

C13H19NO3 — CID 22684190

IUPAC2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(OCCCN(C)C)c1
InChIInChI=1S/C13H19NO3/c1-14(2)7-4-8-17-13-9-12(16-3)6-5-11(13)10-15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyJPQXNHXFDYHARQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.84
Rot. Bonds7

About 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde

2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde (PubChem CID 22684190) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
PubChem CID22684190
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(OCCCN(C)C)c1
InChIInChI=1S/C13H19NO3/c1-14(2)7-4-8-17-13-9-12(16-3)6-5-11(13)10-15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyJPQXNHXFDYHARQ-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388
3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984228
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
2-[2-(2-hydroxyethoxy)ethoxy]-4-methoxybenzaldehyde
CID 61269601
2-[2-(2,5-dimethylphenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984839
2-[(Z)-2-[4-[3-(dimethylamino)propoxy]anilino]ethenyl]-4-methoxybenzaldehyde
CID 89337275
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
2-(ethoxymethoxy)-4-methoxybenzaldehyde
CID 65369635
4-methoxy-2-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685969

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde?
The IUPAC name of 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde (CID 22684190) is 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde is COc1ccc(C=O)c(OCCCN(C)C)c1.
What is the InChIKey of 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde?
The InChIKey is JPQXNHXFDYHARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-14(2)7-4-8-17-13-9-12(16-3)6-5-11(13)10-15/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde?
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 22684190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).