N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide

C12H13NO2 — CID 167520118

IUPACN-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide
SMILESC#Cc1ccc(C(COC)NC=O)cc1
InChIInChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(8-15-2)13-9-14/h1,4-7,9,12H,8H2,2H3,(H,13,14)
InChIKeyCCXJZXRQFSCGKY-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.10
Rot. Bonds5

About N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide

N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide (PubChem CID 167520118) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide.

Molecular Properties

Compound NameN-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide
PubChem CID167520118
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC NameN-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide
SMILESC#Cc1ccc(C(COC)NC=O)cc1
InChIInChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(8-15-2)13-9-14/h1,4-7,9,12H,8H2,2H3,(H,13,14)
InChIKeyCCXJZXRQFSCGKY-UHFFFAOYSA-N
XLogP1.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide?
The IUPAC name of N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide (CID 167520118) is N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide.
What is the SMILES notation for N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide?
The canonical SMILES for N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide is C#Cc1ccc(C(COC)NC=O)cc1.
What is the InChIKey of N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide?
The InChIKey is CCXJZXRQFSCGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-10-4-6-11(7-5-10)12(8-15-2)13-9-14/h1,4-7,9,12H,8H2,2H3,(H,13,14).
What are the key properties of N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide?
N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide has a molecular weight of 203.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethynylphenyl)-2-methoxyethyl]formamide is sourced from PubChem (CID 167520118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).