N-phenyl-N-(prop-2-ynoxymethyl)acetamide

C12H13NO2 — CID 163468588

IUPACN-phenyl-N-(prop-2-ynoxymethyl)acetamide
SMILESC#CCOCN(C(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-9-15-10-13(11(2)14)12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3
InChIKeyBUSKJCAYTIIOEF-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.65
Rot. Bonds4

About N-phenyl-N-(prop-2-ynoxymethyl)acetamide

N-phenyl-N-(prop-2-ynoxymethyl)acetamide (PubChem CID 163468588) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-phenyl-N-(prop-2-ynoxymethyl)acetamide.

Molecular Properties

Compound NameN-phenyl-N-(prop-2-ynoxymethyl)acetamide
PubChem CID163468588
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-phenyl-N-(prop-2-ynoxymethyl)acetamide
SMILESC#CCOCN(C(C)=O)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-9-15-10-13(11(2)14)12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3
InChIKeyBUSKJCAYTIIOEF-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(dimethylcarbamoylamino)phenyl]-(prop-2-ynoxymethyl)carbamic acid
CID 88834767
N-(butan-2-yloxymethyl)-N-phenylacetamide
CID 11117602
N-(bromomethyl)-N-phenylacetamide
CID 67904201
N-(2-hydroxyethyl)-N-phenylacetamide
CID 11344342
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887
prop-2-ynyl 2-(N-ethylanilino)propanoate
CID 23345915
1-acetyl-N-phenyl-N-prop-2-ynylcyclopropane-1-carboxamide
CID 101498342
methyl 2-[(N-acetylanilino)methyl]prop-2-enoate
CID 122402502
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
CID 146162510
CID 146162510
N-hexyl-N-phenylacetamide
CID 13217997
N-(2-hydroxyphenyl)-N-prop-2-ynylacetamide
CID 12581419

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(prop-2-ynoxymethyl)acetamide?
The IUPAC name of N-phenyl-N-(prop-2-ynoxymethyl)acetamide (CID 163468588) is N-phenyl-N-(prop-2-ynoxymethyl)acetamide.
What is the SMILES notation for N-phenyl-N-(prop-2-ynoxymethyl)acetamide?
The canonical SMILES for N-phenyl-N-(prop-2-ynoxymethyl)acetamide is C#CCOCN(C(C)=O)c1ccccc1.
What is the InChIKey of N-phenyl-N-(prop-2-ynoxymethyl)acetamide?
The InChIKey is BUSKJCAYTIIOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-15-10-13(11(2)14)12-7-5-4-6-8-12/h1,4-8H,9-10H2,2H3.
What are the key properties of N-phenyl-N-(prop-2-ynoxymethyl)acetamide?
N-phenyl-N-(prop-2-ynoxymethyl)acetamide has a molecular weight of 203.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(prop-2-ynoxymethyl)acetamide is sourced from PubChem (CID 163468588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).