1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one

C29H30N4O — CID 174920568

IUPAC1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
SMILESNc1ccc(C(CC(=O)CC(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C29H30N4O/c30-23-9-1-19(2-10-23)28(20-3-11-24(31)12-4-20)17-27(34)18-29(21-5-13-25(32)14-6-21)22-7-15-26(33)16-8-22/h1-16,28-29H,17-18,30-33H2
InChIKeyWQZJAJGERITWNW-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.33
Rot. Bonds8

About 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one

1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one (PubChem CID 174920568) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one.

Molecular Properties

Compound Name1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
PubChem CID174920568
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
SMILESNc1ccc(C(CC(=O)CC(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C29H30N4O/c30-23-9-1-19(2-10-23)28(20-3-11-24(31)12-4-20)17-27(34)18-29(21-5-13-25(32)14-6-21)22-7-15-26(33)16-8-22/h1-16,28-29H,17-18,30-33H2
InChIKeyWQZJAJGERITWNW-UHFFFAOYSA-N
XLogP5.33
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
methyl 4,4-bis(4-aminophenyl)-2-methylbutanoate
CID 70366477
2-(4-aminophenyl)-4-methylpentan-3-one
CID 130817118
4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile
CID 67577237
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
3-(4-aminophenyl)-2-oxobutanoic acid
CID 58875209
2,4-bis(4-aminophenyl)-1,1,1,5,5,5-hexafluoropentan-3-one
CID 151270804
4-[4-(4-aminophenyl)phenyl]-4-hydroxybutanoic acid
CID 21437925
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
2-[3-(4-aminophenyl)butanoyl-(carboxymethyl)amino]acetic acid
CID 104502627
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
2-(4-aminophenyl)pentan-3-one
CID 130817117

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one?
The IUPAC name of 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one (CID 174920568) is 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one.
What is the SMILES notation for 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one?
The canonical SMILES for 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one is Nc1ccc(C(CC(=O)CC(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one?
The InChIKey is WQZJAJGERITWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c30-23-9-1-19(2-10-23)28(20-3-11-24(31)12-4-20)17-27(34)18-29(21-5-13-25(32)14-6-21)22-7-15-26(33)16-8-22/h1-16,28-29H,17-18,30-33H2.
What are the key properties of 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one?
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one has a molecular weight of 450.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one is sourced from PubChem (CID 174920568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).