3-[4-(dimethylamino)butoxy]benzaldehyde

C13H19NO2 — CID 50874377

IUPAC3-[4-(dimethylamino)butoxy]benzaldehyde
SMILESCN(C)CCCCOc1cccc(C=O)c1
InChIInChI=1S/C13H19NO2/c1-14(2)8-3-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyPDLJENOCICJVCW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.22
Rot. Bonds7

About 3-[4-(dimethylamino)butoxy]benzaldehyde

3-[4-(dimethylamino)butoxy]benzaldehyde (PubChem CID 50874377) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butoxy]benzaldehyde.

Molecular Properties

Compound Name3-[4-(dimethylamino)butoxy]benzaldehyde
PubChem CID50874377
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[4-(dimethylamino)butoxy]benzaldehyde
SMILESCN(C)CCCCOc1cccc(C=O)c1
InChIInChI=1S/C13H19NO2/c1-14(2)8-3-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyPDLJENOCICJVCW-UHFFFAOYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-butoxybenzaldehyde;ethane
CID 91380350
N-[2-(3-formylphenoxy)ethyl]-N-methylacetamide
CID 82037059
3-(3-methanehydrazonoylphenoxy)-N,N-dimethylpropan-1-amine
CID 168529091
3-(3-oxopropoxy)benzaldehyde
CID 63040628
3-[4-(4-methylpiperazine-1,4-diium-1-yl)butoxy]benzaldehyde
CID 2200518
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butoxy]benzaldehyde?
The IUPAC name of 3-[4-(dimethylamino)butoxy]benzaldehyde (CID 50874377) is 3-[4-(dimethylamino)butoxy]benzaldehyde.
What is the SMILES notation for 3-[4-(dimethylamino)butoxy]benzaldehyde?
The canonical SMILES for 3-[4-(dimethylamino)butoxy]benzaldehyde is CN(C)CCCCOc1cccc(C=O)c1.
What is the InChIKey of 3-[4-(dimethylamino)butoxy]benzaldehyde?
The InChIKey is PDLJENOCICJVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14(2)8-3-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)butoxy]benzaldehyde?
3-[4-(dimethylamino)butoxy]benzaldehyde has a molecular weight of 221.30 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butoxy]benzaldehyde is sourced from PubChem (CID 50874377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).