N-butyl-3-phenylprop-2-ynamide

C13H15NO — CID 141247412

IUPACN-butyl-3-phenylprop-2-ynamide
SMILESCCCCNC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-3-11-14-13(15)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3,(H,14,15)
InChIKeyTUPUPIKQKPOHSB-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.95
Rot. Bonds3

About N-butyl-3-phenylprop-2-ynamide

N-butyl-3-phenylprop-2-ynamide (PubChem CID 141247412) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is N-butyl-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-butyl-3-phenylprop-2-ynamide
PubChem CID141247412
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC NameN-butyl-3-phenylprop-2-ynamide
SMILESCCCCNC(=O)C#Cc1ccccc1
InChIInChI=1S/C13H15NO/c1-2-3-11-14-13(15)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3,(H,14,15)
InChIKeyTUPUPIKQKPOHSB-UHFFFAOYSA-N
XLogP1.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-hexyl-3-phenylprop-2-ynamide
CID 155936824
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
N-phenacyl-3-phenylprop-2-ynamide
CID 155676279
N-(2-hydroxypropyl)-3-phenylprop-2-ynamide
CID 43501186
N-[(E)-but-2-enyl]-3-phenylprop-2-ynamide
CID 11805711
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
CID 97039116
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
butyl 3-phenylprop-2-ynoate
CID 11769566
N-butyl-2-phenylpropanamide
CID 101453557
N-(2-hydroxy-2-phenylpropyl)-3-phenylprop-2-ynamide
CID 111825050
3-(4-tert-butylphenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 68944903
N-(2-amino-3-hydroxybutyl)-3-phenylprop-2-ynamide
CID 64538951

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-phenylprop-2-ynamide?
The IUPAC name of N-butyl-3-phenylprop-2-ynamide (CID 141247412) is N-butyl-3-phenylprop-2-ynamide.
What is the SMILES notation for N-butyl-3-phenylprop-2-ynamide?
The canonical SMILES for N-butyl-3-phenylprop-2-ynamide is CCCCNC(=O)C#Cc1ccccc1.
What is the InChIKey of N-butyl-3-phenylprop-2-ynamide?
The InChIKey is TUPUPIKQKPOHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-2-3-11-14-13(15)10-9-12-7-5-4-6-8-12/h4-8H,2-3,11H2,1H3,(H,14,15).
What are the key properties of N-butyl-3-phenylprop-2-ynamide?
N-butyl-3-phenylprop-2-ynamide has a molecular weight of 201.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-phenylprop-2-ynamide is sourced from PubChem (CID 141247412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).