4-(hexadecylamino)benzaldehyde

C23H39NO — CID 13019276

IUPAC4-(hexadecylamino)benzaldehyde
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=O)cc1
InChIInChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-23-18-16-22(21-25)17-19-23/h16-19,21,24H,2-15,20H2,1H3
InChIKeyUQSLZOJAUADSBM-UHFFFAOYSA-N
MW345.57 g/mol
LogP7.39
Rot. Bonds17

About 4-(hexadecylamino)benzaldehyde

4-(hexadecylamino)benzaldehyde (PubChem CID 13019276) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 4-(hexadecylamino)benzaldehyde.

Molecular Properties

Compound Name4-(hexadecylamino)benzaldehyde
PubChem CID13019276
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name4-(hexadecylamino)benzaldehyde
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=O)cc1
InChIInChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-23-18-16-22(21-25)17-19-23/h16-19,21,24H,2-15,20H2,1H3
InChIKeyUQSLZOJAUADSBM-UHFFFAOYSA-N
XLogP7.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Procainamide
CID 4913
N-Acetylprocainamide
CID 4342
4-(Dimethylamino)Benzaldehyde
CID 7479
4-(Diethylamino)benzaldehyde
CID 67114
Acecainide Hydrochloride
CID 71417
4-(Bis(2-chloroethyl)amino)benzaldehyde
CID 71018
4,4'-Bis(diethylamino)benzophenone
CID 66663
4-(dimethylamino)-N-(7-(hydroxyamino)-7-oxoheptyl)benzamide
CID 3994
4-Dimethylaminoacetophenone
CID 75037
Shellfish, unspecified
CID 584435
Cpi 1189
CID 151118
N-[4-(1-oxopropyl)phenyl]acetamide
CID 85655

Frequently Asked Questions

What is the IUPAC name of 4-(hexadecylamino)benzaldehyde?
The IUPAC name of 4-(hexadecylamino)benzaldehyde (CID 13019276) is 4-(hexadecylamino)benzaldehyde.
What is the SMILES notation for 4-(hexadecylamino)benzaldehyde?
The canonical SMILES for 4-(hexadecylamino)benzaldehyde is CCCCCCCCCCCCCCCCNc1ccc(C=O)cc1.
What is the InChIKey of 4-(hexadecylamino)benzaldehyde?
The InChIKey is UQSLZOJAUADSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24-23-18-16-22(21-25)17-19-23/h16-19,21,24H,2-15,20H2,1H3.
What are the key properties of 4-(hexadecylamino)benzaldehyde?
4-(hexadecylamino)benzaldehyde has a molecular weight of 345.57 g/mol, XLogP of 7.39, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexadecylamino)benzaldehyde is sourced from PubChem (CID 13019276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).