3-[2-(3-ethynylanilino)ethyl]phenol

C16H15NO — CID 175469340

IUPAC3-[2-(3-ethynylanilino)ethyl]phenol
SMILESC#Cc1cccc(NCCc2cccc(O)c2)c1
InChIInChI=1S/C16H15NO/c1-2-13-5-3-7-15(11-13)17-10-9-14-6-4-8-16(18)12-14/h1,3-8,11-12,17-18H,9-10H2
InChIKeyZUCNIACVNGVTPZ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.03
Rot. Bonds4

About 3-[2-(3-ethynylanilino)ethyl]phenol

3-[2-(3-ethynylanilino)ethyl]phenol (PubChem CID 175469340) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[2-(3-ethynylanilino)ethyl]phenol.

Molecular Properties

Compound Name3-[2-(3-ethynylanilino)ethyl]phenol
PubChem CID175469340
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name3-[2-(3-ethynylanilino)ethyl]phenol
SMILESC#Cc1cccc(NCCc2cccc(O)c2)c1
InChIInChI=1S/C16H15NO/c1-2-13-5-3-7-15(11-13)17-10-9-14-6-4-8-16(18)12-14/h1,3-8,11-12,17-18H,9-10H2
InChIKeyZUCNIACVNGVTPZ-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-(2-pyridin-3-ylethyl)aniline
CID 55168441
3-(2-phenylethylamino)phenol
CID 28722392
3-ethynyl-N-(4-phenylbutyl)aniline
CID 114333079
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
CID 79887180
3-[2-(prop-2-ynylamino)ethyl]phenol
CID 10921791
3-ethynyl-N-pentylaniline
CID 28564079
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
N-dodecyl-3-ethynylaniline
CID 63488242
3-[2-(pyrimidin-2-ylamino)ethyl]phenol
CID 133291508
3-(3-phenylpropylamino)phenol
CID 28722963
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethynylanilino)ethyl]phenol?
The IUPAC name of 3-[2-(3-ethynylanilino)ethyl]phenol (CID 175469340) is 3-[2-(3-ethynylanilino)ethyl]phenol.
What is the SMILES notation for 3-[2-(3-ethynylanilino)ethyl]phenol?
The canonical SMILES for 3-[2-(3-ethynylanilino)ethyl]phenol is C#Cc1cccc(NCCc2cccc(O)c2)c1.
What is the InChIKey of 3-[2-(3-ethynylanilino)ethyl]phenol?
The InChIKey is ZUCNIACVNGVTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-2-13-5-3-7-15(11-13)17-10-9-14-6-4-8-16(18)12-14/h1,3-8,11-12,17-18H,9-10H2.
What are the key properties of 3-[2-(3-ethynylanilino)ethyl]phenol?
3-[2-(3-ethynylanilino)ethyl]phenol has a molecular weight of 237.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethynylanilino)ethyl]phenol is sourced from PubChem (CID 175469340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).