3-(octylamino)-1-phenylbut-2-en-1-one

C18H27NO — CID 68524139

IUPAC3-(octylamino)-1-phenylbut-2-en-1-one
SMILESCCCCCCCCNC(C)=CC(=O)c1ccccc1
InChIInChI=1S/C18H27NO/c1-3-4-5-6-7-11-14-19-16(2)15-18(20)17-12-9-8-10-13-17/h8-10,12-13,15,19H,3-7,11,14H2,1-2H3
InChIKeyFOVGRGXCJXZZGI-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.72
Rot. Bonds10

About 3-(octylamino)-1-phenylbut-2-en-1-one

3-(octylamino)-1-phenylbut-2-en-1-one (PubChem CID 68524139) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-(octylamino)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name3-(octylamino)-1-phenylbut-2-en-1-one
PubChem CID68524139
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3-(octylamino)-1-phenylbut-2-en-1-one
SMILESCCCCCCCCNC(C)=CC(=O)c1ccccc1
InChIInChI=1S/C18H27NO/c1-3-4-5-6-7-11-14-19-16(2)15-18(20)17-12-9-8-10-13-17/h8-10,12-13,15,19H,3-7,11,14H2,1-2H3
InChIKeyFOVGRGXCJXZZGI-UHFFFAOYSA-N
XLogP4.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-octadec-9-enylbenzamide
CID 54554566
N-(3-phenylbut-2-en-2-yl)dodecan-1-amine
CID 157062948
(Z)-3-(butylamino)-6-hydroxy-1-phenylhept-2-en-1-one
CID 10446105
(Z)-3-(4-aminophenyl)-N-decyl-3-phenylprop-2-enamide
CID 70542732
N-[3-(hexylamino)-3-oxopropyl]benzamide
CID 17154430
(E)-1,4-diphenyl-3-(propylamino)but-2-en-1-one
CID 11414802
1,3-diphenylprop-2-en-1-one;pentylthiourea
CID 174617876
hexane;1-phenylethanone
CID 160797049
2-(hexylamino)-1-phenylethanone
CID 82101185
1-dodecyl-3-phenylurea
CID 3697946
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289

Frequently Asked Questions

What is the IUPAC name of 3-(octylamino)-1-phenylbut-2-en-1-one?
The IUPAC name of 3-(octylamino)-1-phenylbut-2-en-1-one (CID 68524139) is 3-(octylamino)-1-phenylbut-2-en-1-one.
What is the SMILES notation for 3-(octylamino)-1-phenylbut-2-en-1-one?
The canonical SMILES for 3-(octylamino)-1-phenylbut-2-en-1-one is CCCCCCCCNC(C)=CC(=O)c1ccccc1.
What is the InChIKey of 3-(octylamino)-1-phenylbut-2-en-1-one?
The InChIKey is FOVGRGXCJXZZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-5-6-7-11-14-19-16(2)15-18(20)17-12-9-8-10-13-17/h8-10,12-13,15,19H,3-7,11,14H2,1-2H3.
What are the key properties of 3-(octylamino)-1-phenylbut-2-en-1-one?
3-(octylamino)-1-phenylbut-2-en-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(octylamino)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 68524139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).