4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde

C18H22N2O3 — CID 158129131

IUPAC4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
SMILESCN(C)CCCOc1ccc(C=O)cc1.O=Cc1ccncc1
InChIInChI=1S/C12H17NO2.C6H5NO/c1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12;8-5-6-1-3-7-4-2-6/h4-7,10H,3,8-9H2,1-2H3;1-5H
InChIKeyFSOAYWANTOTNCA-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.72
Rot. Bonds7

About 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde

4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde (PubChem CID 158129131) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
PubChem CID158129131
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde
SMILESCN(C)CCCOc1ccc(C=O)cc1.O=Cc1ccncc1
InChIInChI=1S/C12H17NO2.C6H5NO/c1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12;8-5-6-1-3-7-4-2-6/h4-7,10H,3,8-9H2,1-2H3;1-5H
InChIKeyFSOAYWANTOTNCA-UHFFFAOYSA-N
XLogP2.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

cyclohexanamine;4-[3-(dimethylamino)propoxy]benzaldehyde
CID 23291684
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
N,N-dimethyl-3-[4-[(Z)-prop-1-enyl]phenoxy]propan-1-amine
CID 143260557
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[[(dimethylamino)methyl-dimethylsilyl]methoxy]benzaldehyde
CID 140721041
tert-butyl N-[3-(4-formylphenoxy)propyl]-N-methylcarbamate
CID 157022008
4-icosoxybenzaldehyde
CID 23127488
propane;pyridine-4-carbaldehyde
CID 144763024
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-[4-[3-(dimethylamino)propoxy]phenyl]-2-fluoroprop-2-enoic acid
CID 67567650
4-[3-(dimethylamino)propoxy]benzenesulfonyl chloride;hydrochloride
CID 87727140

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde?
The IUPAC name of 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde (CID 158129131) is 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde is CN(C)CCCOc1ccc(C=O)cc1.O=Cc1ccncc1.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde?
The InChIKey is FSOAYWANTOTNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C6H5NO/c1-13(2)8-3-9-15-12-6-4-11(10-14)5-7-12;8-5-6-1-3-7-4-2-6/h4-7,10H,3,8-9H2,1-2H3;1-5H.
What are the key properties of 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde?
4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde has a molecular weight of 314.39 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]benzaldehyde;pyridine-4-carbaldehyde is sourced from PubChem (CID 158129131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).