2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone

C13H15NO — CID 143069328

IUPAC2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone
SMILESC=C/C(=C\C)NCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO/c1-3-12(4-2)14-10-13(15)11-8-6-5-7-9-11/h3-9,14H,1,10H2,2H3/b12-4+
InChIKeyCWNDLXRSPXTCFV-UUILKARUSA-N
MW201.27 g/mol
LogP2.55
Rot. Bonds5

About 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone

2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone (PubChem CID 143069328) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone
PubChem CID143069328
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone
SMILESC=C/C(=C\C)NCC(=O)c1ccccc1
InChIInChI=1S/C13H15NO/c1-3-12(4-2)14-10-13(15)11-8-6-5-7-9-11/h3-9,14H,1,10H2,2H3/b12-4+
InChIKeyCWNDLXRSPXTCFV-UUILKARUSA-N
XLogP2.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-penta-1,3-dien-3-ylbenzamide
CID 76693459
2,2-dimethyl-N-phenacylbutanamide
CID 64991408
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
N-phenacyl-3-phenylprop-2-ynamide
CID 155676279
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3-methyl-N-phenacylthiophene-2-carboxamide
CID 64991702
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
2-(ethylamino)-1-phenylethanone;methanol
CID 143922516
2-methyl-N-phenacylcyclopropane-1-carboxamide
CID 64991605
3-methyl-N-phenacylbenzamide
CID 3417494
3-methyl-N-phenacylpentanamide
CID 114874845

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone?
The IUPAC name of 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone (CID 143069328) is 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone is C=C/C(=C\C)NCC(=O)c1ccccc1.
What is the InChIKey of 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone?
The InChIKey is CWNDLXRSPXTCFV-UUILKARUSA-N. The full InChI is InChI=1S/C13H15NO/c1-3-12(4-2)14-10-13(15)11-8-6-5-7-9-11/h3-9,14H,1,10H2,2H3/b12-4+.
What are the key properties of 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone?
2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone has a molecular weight of 201.27 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-penta-1,3-dien-3-yl]amino]-1-phenylethanone is sourced from PubChem (CID 143069328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).