5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline

C18H19NO — CID 144608426

IUPAC5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
SMILESC#CCOCc1ccc(-c2ccc(CC)cc2N)cc1
InChIInChI=1S/C18H19NO/c1-3-11-20-13-15-5-8-16(9-6-15)17-10-7-14(4-2)12-18(17)19/h1,5-10,12H,4,11,13,19H2,2H3
InChIKeyNEILXONECGCZOU-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.65
Rot. Bonds5

About 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline

5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline (PubChem CID 144608426) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline.

Molecular Properties

Compound Name5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
PubChem CID144608426
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline
SMILESC#CCOCc1ccc(-c2ccc(CC)cc2N)cc1
InChIInChI=1S/C18H19NO/c1-3-11-20-13-15-5-8-16(9-6-15)17-10-7-14(4-2)12-18(17)19/h1,5-10,12H,4,11,13,19H2,2H3
InChIKeyNEILXONECGCZOU-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline?
The IUPAC name of 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline (CID 144608426) is 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline.
What is the SMILES notation for 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline?
The canonical SMILES for 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline is C#CCOCc1ccc(-c2ccc(CC)cc2N)cc1.
What is the InChIKey of 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline?
The InChIKey is NEILXONECGCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-3-11-20-13-15-5-8-16(9-6-15)17-10-7-14(4-2)12-18(17)19/h1,5-10,12H,4,11,13,19H2,2H3.
What are the key properties of 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline?
5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline has a molecular weight of 265.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(prop-2-ynoxymethyl)phenyl]aniline is sourced from PubChem (CID 144608426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).