4-phenyl-1-(prop-2-ynylamino)butan-2-one

C13H15NO — CID 116589465

IUPAC4-phenyl-1-(prop-2-ynylamino)butan-2-one
SMILESC#CCNCC(=O)CCc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-10-14-11-13(15)9-8-12-6-4-3-5-7-12/h1,3-7,14H,8-11H2
InChIKeyUCUKXIDIFZQOGU-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.41
Rot. Bonds6

About 4-phenyl-1-(prop-2-ynylamino)butan-2-one

4-phenyl-1-(prop-2-ynylamino)butan-2-one (PubChem CID 116589465) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-phenyl-1-(prop-2-ynylamino)butan-2-one.

Molecular Properties

Compound Name4-phenyl-1-(prop-2-ynylamino)butan-2-one
PubChem CID116589465
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-phenyl-1-(prop-2-ynylamino)butan-2-one
SMILESC#CCNCC(=O)CCc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-10-14-11-13(15)9-8-12-6-4-3-5-7-12/h1,3-7,14H,8-11H2
InChIKeyUCUKXIDIFZQOGU-UHFFFAOYSA-N
XLogP1.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-phenylethyl)-2-(prop-2-ynylamino)acetamide
CID 79287307
1-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutan-2-one
CID 146238632
N-(2-phenylethyl)prop-2-yn-1-amine;hydrochloride
CID 17332734
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
methanol;3-phenylpropanoic acid;prop-1-yne
CID 167587134
1-(benzylamino)non-8-yn-2-one
CID 165465735
(Z)-3-methyl-5-phenyl-N-prop-2-ynylpent-2-enamide
CID 75364637
1-(furan-2-yl)-2-(prop-2-ynylamino)ethanone
CID 116589590
1-(prop-2-ynylamino)pent-4-yn-2-one
CID 116589319
methanamine;1-phenylpentan-3-one
CID 167492251
N-benzyl-N-propyl-2-(prop-2-ynylamino)acetamide
CID 78915073
1-phenylnonane-3,5-dione
CID 14763643

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(prop-2-ynylamino)butan-2-one?
The IUPAC name of 4-phenyl-1-(prop-2-ynylamino)butan-2-one (CID 116589465) is 4-phenyl-1-(prop-2-ynylamino)butan-2-one.
What is the SMILES notation for 4-phenyl-1-(prop-2-ynylamino)butan-2-one?
The canonical SMILES for 4-phenyl-1-(prop-2-ynylamino)butan-2-one is C#CCNCC(=O)CCc1ccccc1.
What is the InChIKey of 4-phenyl-1-(prop-2-ynylamino)butan-2-one?
The InChIKey is UCUKXIDIFZQOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-10-14-11-13(15)9-8-12-6-4-3-5-7-12/h1,3-7,14H,8-11H2.
What are the key properties of 4-phenyl-1-(prop-2-ynylamino)butan-2-one?
4-phenyl-1-(prop-2-ynylamino)butan-2-one has a molecular weight of 201.27 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(prop-2-ynylamino)butan-2-one is sourced from PubChem (CID 116589465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).