4-ethynyl-N,N-bis(2-methoxyethyl)aniline

C14H19NO2 — CID 102209421

IUPAC4-ethynyl-N,N-bis(2-methoxyethyl)aniline
SMILESC#Cc1ccc(N(CCOC)CCOC)cc1
InChIInChI=1S/C14H19NO2/c1-4-13-5-7-14(8-6-13)15(9-11-16-2)10-12-17-3/h1,5-8H,9-12H2,2-3H3
InChIKeyHUWWPJIGWCVPEI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds7

About 4-ethynyl-N,N-bis(2-methoxyethyl)aniline

4-ethynyl-N,N-bis(2-methoxyethyl)aniline (PubChem CID 102209421) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-ethynyl-N,N-bis(2-methoxyethyl)aniline.

Molecular Properties

Compound Name4-ethynyl-N,N-bis(2-methoxyethyl)aniline
PubChem CID102209421
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-ethynyl-N,N-bis(2-methoxyethyl)aniline
SMILESC#Cc1ccc(N(CCOC)CCOC)cc1
InChIInChI=1S/C14H19NO2/c1-4-13-5-7-14(8-6-13)15(9-11-16-2)10-12-17-3/h1,5-8H,9-12H2,2-3H3
InChIKeyHUWWPJIGWCVPEI-UHFFFAOYSA-N
XLogP1.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-ethynyl-N,N-bis(2-methoxyethyl)aniline?
The IUPAC name of 4-ethynyl-N,N-bis(2-methoxyethyl)aniline (CID 102209421) is 4-ethynyl-N,N-bis(2-methoxyethyl)aniline.
What is the SMILES notation for 4-ethynyl-N,N-bis(2-methoxyethyl)aniline?
The canonical SMILES for 4-ethynyl-N,N-bis(2-methoxyethyl)aniline is C#Cc1ccc(N(CCOC)CCOC)cc1.
What is the InChIKey of 4-ethynyl-N,N-bis(2-methoxyethyl)aniline?
The InChIKey is HUWWPJIGWCVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-13-5-7-14(8-6-13)15(9-11-16-2)10-12-17-3/h1,5-8H,9-12H2,2-3H3.
What are the key properties of 4-ethynyl-N,N-bis(2-methoxyethyl)aniline?
4-ethynyl-N,N-bis(2-methoxyethyl)aniline has a molecular weight of 233.31 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-N,N-bis(2-methoxyethyl)aniline is sourced from PubChem (CID 102209421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).