N-(4-phenylbut-3-yn-2-yl)formamide

C11H11NO — CID 15188374

IUPACN-(4-phenylbut-3-yn-2-yl)formamide
SMILESCC(C#Cc1ccccc1)NC=O
InChIInChI=1S/C11H11NO/c1-10(12-9-13)7-8-11-5-3-2-4-6-11/h2-6,9-10H,1H3,(H,12,13)
InChIKeyXXLVEZARWBBKEY-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.17
Rot. Bonds2

About N-(4-phenylbut-3-yn-2-yl)formamide

N-(4-phenylbut-3-yn-2-yl)formamide (PubChem CID 15188374) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is N-(4-phenylbut-3-yn-2-yl)formamide.

Molecular Properties

Compound NameN-(4-phenylbut-3-yn-2-yl)formamide
PubChem CID15188374
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC NameN-(4-phenylbut-3-yn-2-yl)formamide
SMILESCC(C#Cc1ccccc1)NC=O
InChIInChI=1S/C11H11NO/c1-10(12-9-13)7-8-11-5-3-2-4-6-11/h2-6,9-10H,1H3,(H,12,13)
InChIKeyXXLVEZARWBBKEY-UHFFFAOYSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
(3S)-N-diphenylphosphoryl-4-methyl-1-phenylpent-1-yn-3-amine
CID 102043230
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
N-[(2R)-1-oxo-1-phenylpropan-2-yl]formamide
CID 130699282
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
(2R)-3-(nitromethyl)-5-phenyl-2-propan-2-ylpent-4-ynal
CID 101495119

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbut-3-yn-2-yl)formamide?
The IUPAC name of N-(4-phenylbut-3-yn-2-yl)formamide (CID 15188374) is N-(4-phenylbut-3-yn-2-yl)formamide.
What is the SMILES notation for N-(4-phenylbut-3-yn-2-yl)formamide?
The canonical SMILES for N-(4-phenylbut-3-yn-2-yl)formamide is CC(C#Cc1ccccc1)NC=O.
What is the InChIKey of N-(4-phenylbut-3-yn-2-yl)formamide?
The InChIKey is XXLVEZARWBBKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-10(12-9-13)7-8-11-5-3-2-4-6-11/h2-6,9-10H,1H3,(H,12,13).
What are the key properties of N-(4-phenylbut-3-yn-2-yl)formamide?
N-(4-phenylbut-3-yn-2-yl)formamide has a molecular weight of 173.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbut-3-yn-2-yl)formamide is sourced from PubChem (CID 15188374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).