N-[(1S)-1-phenylbut-2-ynyl]acetamide

C12H13NO — CID 130625953

IUPACN-[(1S)-1-phenylbut-2-ynyl]acetamide
SMILESCC#C[C@@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12H,1-2H3,(H,13,14)/t12-/m1/s1
InChIKeyOJIZRKORNRCENZ-GFCCVEGCSA-N
MW187.24 g/mol
LogP1.89
Rot. Bonds2

About N-[(1S)-1-phenylbut-2-ynyl]acetamide

N-[(1S)-1-phenylbut-2-ynyl]acetamide (PubChem CID 130625953) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-[(1S)-1-phenylbut-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylbut-2-ynyl]acetamide
PubChem CID130625953
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-[(1S)-1-phenylbut-2-ynyl]acetamide
SMILESCC#C[C@@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO/c1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12H,1-2H3,(H,13,14)/t12-/m1/s1
InChIKeyOJIZRKORNRCENZ-GFCCVEGCSA-N
XLogP1.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylbut-2-ynyl]acetamide?
The IUPAC name of N-[(1S)-1-phenylbut-2-ynyl]acetamide (CID 130625953) is N-[(1S)-1-phenylbut-2-ynyl]acetamide.
What is the SMILES notation for N-[(1S)-1-phenylbut-2-ynyl]acetamide?
The canonical SMILES for N-[(1S)-1-phenylbut-2-ynyl]acetamide is CC#C[C@@H](NC(C)=O)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylbut-2-ynyl]acetamide?
The InChIKey is OJIZRKORNRCENZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-7-12(13-10(2)14)11-8-5-4-6-9-11/h4-6,8-9,12H,1-2H3,(H,13,14)/t12-/m1/s1.
What are the key properties of N-[(1S)-1-phenylbut-2-ynyl]acetamide?
N-[(1S)-1-phenylbut-2-ynyl]acetamide has a molecular weight of 187.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylbut-2-ynyl]acetamide is sourced from PubChem (CID 130625953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).