4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde

C27H38N2O2 — CID 88511244

IUPAC4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde
SMILESCCCCN(CCCC)CCCCCN(c1ccc(C=O)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C27H38N2O2/c1-3-5-18-28(19-6-4-2)20-8-7-9-21-29(26-14-10-24(22-30)11-15-26)27-16-12-25(23-31)13-17-27/h10-17,22-23H,3-9,18-21H2,1-2H3
InChIKeyLUTUTHLBPXQZSF-UHFFFAOYSA-N
MW422.61 g/mol
LogP6.52
Rot. Bonds16

About 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde

4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde (PubChem CID 88511244) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde.

Molecular Properties

Compound Name4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde
PubChem CID88511244
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde
SMILESCCCCN(CCCC)CCCCCN(c1ccc(C=O)cc1)c1ccc(C=O)cc1
InChIInChI=1S/C27H38N2O2/c1-3-5-18-28(19-6-4-2)20-8-7-9-21-29(26-14-10-24(22-30)11-15-26)27-16-12-25(23-31)13-17-27/h10-17,22-23H,3-9,18-21H2,1-2H3
InChIKeyLUTUTHLBPXQZSF-UHFFFAOYSA-N
XLogP6.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.52
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

4-(dibutylamino)benzaldehyde
CID 605391
4-[methyl(pentyl)amino]benzaldehyde
CID 43295080
4-(dibutylamino)benzaldehyde;N,N-dibutyl-4-ethenylaniline
CID 158914965
4-[pentyl(prop-2-enyl)amino]benzaldehyde
CID 88509633
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806
4-N-(4-aminophenyl)-4-N-[4-[bis[2-(diethylamino)ethyl]amino]butyl]benzene-1,4-diamine
CID 19003925
4-[4-[ethyl(propyl)amino]butyl]benzaldehyde
CID 142783933
4-formyl-N-hexyl-N-pentylbenzamide
CID 59994993
butane;N-octyl-N-phenylaniline
CID 175431375
4-[ethyl(4-hydroxybutyl)amino]benzaldehyde
CID 164863201
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
4-(N-butylanilino)-2-hydroxybenzaldehyde
CID 150085877

Frequently Asked Questions

What is the IUPAC name of 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde?
The IUPAC name of 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde (CID 88511244) is 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde.
What is the SMILES notation for 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde?
The canonical SMILES for 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde is CCCCN(CCCC)CCCCCN(c1ccc(C=O)cc1)c1ccc(C=O)cc1.
What is the InChIKey of 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde?
The InChIKey is LUTUTHLBPXQZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-3-5-18-28(19-6-4-2)20-8-7-9-21-29(26-14-10-24(22-30)11-15-26)27-16-12-25(23-31)13-17-27/h10-17,22-23H,3-9,18-21H2,1-2H3.
What are the key properties of 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde?
4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde has a molecular weight of 422.61 g/mol, XLogP of 6.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[5-(dibutylamino)pentyl]-4-formylanilino]benzaldehyde is sourced from PubChem (CID 88511244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).