1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone

C13H15NO — CID 171821442

IUPAC1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
SMILESC=CC(=C)NCc1ccccc1C(C)=O
InChIInChI=1S/C13H15NO/c1-4-10(2)14-9-12-7-5-6-8-13(12)11(3)15/h4-8,14H,1-2,9H2,3H3
InChIKeyNZJIBQARGYYRCQ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.68
Rot. Bonds5

About 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone

1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone (PubChem CID 171821442) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
PubChem CID171821442
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone
SMILESC=CC(=C)NCc1ccccc1C(C)=O
InChIInChI=1S/C13H15NO/c1-4-10(2)14-9-12-7-5-6-8-13(12)11(3)15/h4-8,14H,1-2,9H2,3H3
InChIKeyNZJIBQARGYYRCQ-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

propan-2-yl (E)-4-[[3-[(2-acetylphenyl)methylamino]-3-oxoprop-1-en-2-yl]amino]but-2-enoate
CID 171822016
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
CID 166422175
1-[2-(2-aminoethyl)phenyl]ethanone;ethane
CID 145089346
1-[2-ethenyl-3-(hydroxymethyl)phenyl]ethanone
CID 161129842
1-[2,3-bis(prop-2-enyl)phenyl]ethanone
CID 173386054
N'-[(2-acetylphenyl)methyl]-N-[4-(cyclopropylamino)-4-oxobut-2-ynyl]oxamide
CID 171821594
N-(3-bromo-4-methoxyphenyl)-2-[(prop-2-enoylamino)methyl]benzamide
CID 167913002
N-[(2-acetylphenyl)methyl]-2-[[4-(1,2-oxazolidin-2-yl)-4-oxobut-2-ynyl]amino]prop-2-enamide
CID 171821461
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-(2-prop-1-en-2-ylphenyl)propan-2-one
CID 68638096

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone (CID 171821442) is 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone is C=CC(=C)NCc1ccccc1C(C)=O.
What is the InChIKey of 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone?
The InChIKey is NZJIBQARGYYRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-10(2)14-9-12-7-5-6-8-13(12)11(3)15/h4-8,14H,1-2,9H2,3H3.
What are the key properties of 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone?
1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone has a molecular weight of 201.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(buta-1,3-dien-2-ylamino)methyl]phenyl]ethanone is sourced from PubChem (CID 171821442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).