6-(4-aminophenyl)-4-oxo-3-phenylhexanal

C18H19NO2 — CID 57268469

IUPAC6-(4-aminophenyl)-4-oxo-3-phenylhexanal
SMILESNc1ccc(CCC(=O)C(CC=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c19-16-9-6-14(7-10-16)8-11-18(21)17(12-13-20)15-4-2-1-3-5-15/h1-7,9-10,13,17H,8,11-12,19H2
InChIKeyQDEJOXLIDHNSNB-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.14
Rot. Bonds7

About 6-(4-aminophenyl)-4-oxo-3-phenylhexanal

6-(4-aminophenyl)-4-oxo-3-phenylhexanal (PubChem CID 57268469) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 6-(4-aminophenyl)-4-oxo-3-phenylhexanal.

Molecular Properties

Compound Name6-(4-aminophenyl)-4-oxo-3-phenylhexanal
PubChem CID57268469
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name6-(4-aminophenyl)-4-oxo-3-phenylhexanal
SMILESNc1ccc(CCC(=O)C(CC=O)c2ccccc2)cc1
InChIInChI=1S/C18H19NO2/c19-16-9-6-14(7-10-16)8-11-18(21)17(12-13-20)15-4-2-1-3-5-15/h1-7,9-10,13,17H,8,11-12,19H2
InChIKeyQDEJOXLIDHNSNB-UHFFFAOYSA-N
XLogP3.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-oxo-6-(4-propan-2-ylphenyl)-3-(4-propylphenyl)hexanal
CID 175130085
4-oxo-3-(4-propylphenyl)hexanal
CID 87701330
3-(4-aminophenyl)-N-(2-hydroxy-2-phenylethyl)propanamide
CID 61036910
acetyl 4-oxo-2-phenylbutaneperoxoate
CID 142664456
methyl 2-(4-benzylphenyl)-4-oxobutanoate
CID 142839906
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
2-[4-[2-(benzenesulfonamido)ethyl]phenyl]-4-oxobutanoic acid
CID 88613840
2-(2-aminophenyl)-4-oxobutanoic acid
CID 54229707
2-(4-aminophenyl)-3-phenylpropanamide
CID 82020975
4-(4-aminophenyl)-N-phenylbutanamide
CID 19353885
(3-oxo-2,5-diphenylpentyl) 1-ethylcyclopropane-1-carboxylate
CID 56991904
aniline;3-methylbutanal
CID 88664127

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-4-oxo-3-phenylhexanal?
The IUPAC name of 6-(4-aminophenyl)-4-oxo-3-phenylhexanal (CID 57268469) is 6-(4-aminophenyl)-4-oxo-3-phenylhexanal.
What is the SMILES notation for 6-(4-aminophenyl)-4-oxo-3-phenylhexanal?
The canonical SMILES for 6-(4-aminophenyl)-4-oxo-3-phenylhexanal is Nc1ccc(CCC(=O)C(CC=O)c2ccccc2)cc1.
What is the InChIKey of 6-(4-aminophenyl)-4-oxo-3-phenylhexanal?
The InChIKey is QDEJOXLIDHNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c19-16-9-6-14(7-10-16)8-11-18(21)17(12-13-20)15-4-2-1-3-5-15/h1-7,9-10,13,17H,8,11-12,19H2.
What are the key properties of 6-(4-aminophenyl)-4-oxo-3-phenylhexanal?
6-(4-aminophenyl)-4-oxo-3-phenylhexanal has a molecular weight of 281.36 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-4-oxo-3-phenylhexanal is sourced from PubChem (CID 57268469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).