2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol

C17H17NO2 — CID 43200553

IUPAC2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
SMILESC#Cc1cccc(NC(C)c2ccc(OC)cc2O)c1
InChIInChI=1S/C17H17NO2/c1-4-13-6-5-7-14(10-13)18-12(2)16-9-8-15(20-3)11-17(16)19/h1,5-12,18-19H,2-3H3
InChIKeyMTLYLRHEIVBQME-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.56
Rot. Bonds4

About 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol

2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol (PubChem CID 43200553) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
PubChem CID43200553
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol
SMILESC#Cc1cccc(NC(C)c2ccc(OC)cc2O)c1
InChIInChI=1S/C17H17NO2/c1-4-13-6-5-7-14(10-13)18-12(2)16-9-8-15(20-3)11-17(16)19/h1,5-12,18-19H,2-3H3
InChIKeyMTLYLRHEIVBQME-UHFFFAOYSA-N
XLogP3.56
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynyl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]aniline
CID 43755503
5-fluoro-2-[1-(3-methoxyanilino)ethyl]phenol
CID 55146491
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
2-[1-(2,3-difluoroanilino)ethyl]-5-methoxyphenol
CID 61076797
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-ethynylaniline
CID 43755518
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
CID 82961346
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
N-(3-ethynylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 51337878
3-[1-(4-methoxyphenyl)ethylamino]phenol
CID 43206982
methyl 5-[1-(3-ethynylanilino)ethyl]furan-2-carboxylate
CID 103230665
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol (CID 43200553) is 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol is C#Cc1cccc(NC(C)c2ccc(OC)cc2O)c1.
What is the InChIKey of 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol?
The InChIKey is MTLYLRHEIVBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-4-13-6-5-7-14(10-13)18-12(2)16-9-8-15(20-3)11-17(16)19/h1,5-12,18-19H,2-3H3.
What are the key properties of 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol?
2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol has a molecular weight of 267.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethynylanilino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 43200553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).