1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one

C21H25NO3 — CID 54452289

IUPAC1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)Oc1cccc(OC(C)C)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C21H25NO3/c1-14(2)24-20-6-5-7-21(25-15(3)4)18(20)12-13-19(23)16-8-10-17(22)11-9-16/h5-15H,22H2,1-4H3
InChIKeyWVTQAJBPTDCDPS-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.74
Rot. Bonds7

About 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one

1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one (PubChem CID 54452289) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
PubChem CID54452289
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one
SMILESCC(C)Oc1cccc(OC(C)C)c1C=CC(=O)c1ccc(N)cc1
InChIInChI=1S/C21H25NO3/c1-14(2)24-20-6-5-7-21(25-15(3)4)18(20)12-13-19(23)16-8-10-17(22)11-9-16/h5-15H,22H2,1-4H3
InChIKeyWVTQAJBPTDCDPS-UHFFFAOYSA-N
XLogP4.74
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178089
(E)-1-(4-aminophenyl)-3-[5-methyl-2,4-di(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 18178705
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
1-(4-aminophenyl)-3-(5-tert-butyl-4-hydroxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54444450
(E)-1-(4-aminophenyl)-3-[2,4-di(propan-2-yloxy)-5-prop-2-enylphenyl]prop-2-en-1-one
CID 18178668
1-(4-aminophenyl)-3-[4-hydroxy-5-(2-methylbutan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54522263
tert-butyl (E)-3-(2-methoxy-6-propan-2-yloxyphenyl)prop-2-enoate
CID 169432227
1-(4-aminophenyl)-3-[4-hydroxy-3,5-di(propan-2-yl)-2-propan-2-yloxyphenyl]prop-2-en-1-one
CID 54402559
N-[4-[(E)-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528877
1-(4-aminophenyl)-3-phenylprop-2-en-1-one;hydrochloride
CID 71348543
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
(E)-1-(4-aminophenyl)-3-[2-ethoxy-6-hydroxy-3,5-di(propan-2-yl)phenyl]prop-2-en-1-one
CID 18178450

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one (CID 54452289) is 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one is CC(C)Oc1cccc(OC(C)C)c1C=CC(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
The InChIKey is WVTQAJBPTDCDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)24-20-6-5-7-21(25-15(3)4)18(20)12-13-19(23)16-8-10-17(22)11-9-16/h5-15H,22H2,1-4H3.
What are the key properties of 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one?
1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54452289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).