N-benzyl-N-prop-1-ynylacetamide

C12H13NO — CID 102210040

IUPACN-benzyl-N-prop-1-ynylacetamide
SMILESCC#CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO/c1-3-9-13(11(2)14)10-12-7-5-4-6-8-12/h4-8H,10H2,1-2H3
InChIKeyKSBFXDJLDUMIHV-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.02
Rot. Bonds2

About N-benzyl-N-prop-1-ynylacetamide

N-benzyl-N-prop-1-ynylacetamide (PubChem CID 102210040) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is N-benzyl-N-prop-1-ynylacetamide.

Molecular Properties

Compound NameN-benzyl-N-prop-1-ynylacetamide
PubChem CID102210040
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC NameN-benzyl-N-prop-1-ynylacetamide
SMILESCC#CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H13NO/c1-3-9-13(11(2)14)10-12-7-5-4-6-8-12/h4-8H,10H2,1-2H3
InChIKeyKSBFXDJLDUMIHV-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methylprop-1-yn-1-amine;hydrochloride
CID 23615885
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
N'-acetyl-N'-benzylacetohydrazide
CID 23198251
N-benzyl-N-isocyanatoacetamide
CID 141445307
N-benzyl-N-propan-2-ylacetamide
CID 23534449
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
N-benzyl-N-[(Z)-prop-1-enyl]acetamide
CID 68566363
N-benzyl-N-(1-hydroxyethyl)acetamide
CID 54542101
[acetyl(benzyl)amino] acetate
CID 131850460
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[acetyl(benzyl)amino]propanoic acid
CID 11053213
(2S)-2-[acetyl(benzyl)amino]propanoic acid
CID 39244624

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-prop-1-ynylacetamide?
The IUPAC name of N-benzyl-N-prop-1-ynylacetamide (CID 102210040) is N-benzyl-N-prop-1-ynylacetamide.
What is the SMILES notation for N-benzyl-N-prop-1-ynylacetamide?
The canonical SMILES for N-benzyl-N-prop-1-ynylacetamide is CC#CN(Cc1ccccc1)C(C)=O.
What is the InChIKey of N-benzyl-N-prop-1-ynylacetamide?
The InChIKey is KSBFXDJLDUMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-3-9-13(11(2)14)10-12-7-5-4-6-8-12/h4-8H,10H2,1-2H3.
What are the key properties of N-benzyl-N-prop-1-ynylacetamide?
N-benzyl-N-prop-1-ynylacetamide has a molecular weight of 187.24 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-prop-1-ynylacetamide is sourced from PubChem (CID 102210040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).