2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol

C18H19NO2 — CID 60902936

IUPAC2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
SMILESC#Cc1cccc(NCC(O)c2cc(C)ccc2OC)c1
InChIInChI=1S/C18H19NO2/c1-4-14-6-5-7-15(11-14)19-12-17(20)16-10-13(2)8-9-18(16)21-3/h1,5-11,17,19-20H,12H2,2-3H3
InChIKeyPXAXDNDIWTYSHL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.13
Rot. Bonds5

About 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol

2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol (PubChem CID 60902936) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol.

Molecular Properties

Compound Name2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
PubChem CID60902936
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
SMILESC#Cc1cccc(NCC(O)c2cc(C)ccc2OC)c1
InChIInChI=1S/C18H19NO2/c1-4-14-6-5-7-15(11-14)19-12-17(20)16-10-13(2)8-9-18(16)21-3/h1,5-11,17,19-20H,12H2,2-3H3
InChIKeyPXAXDNDIWTYSHL-UHFFFAOYSA-N
XLogP3.13
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloroanilino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60897559
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
2-(2-chloro-6-methylanilino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 66252932
1-(2-methoxy-5-methylphenyl)-2-(2-methylanilino)ethanol
CID 60900549
2-(tert-butylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60901325
2-(4-chloro-2-fluoroanilino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 61469773
1-[[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]amino]-2-methylpropan-2-ol
CID 65106127
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
2-(benzylamino)-1-(2-methoxy-5-methylphenyl)ethanol
CID 60896859
1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
CID 60902934
1-[[[2-hydroxy-2-(2-methoxy-5-methylphenyl)ethyl]amino]methyl]cyclopentan-1-ol
CID 65108728
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol?
The IUPAC name of 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol (CID 60902936) is 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol.
What is the SMILES notation for 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol?
The canonical SMILES for 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol is C#Cc1cccc(NCC(O)c2cc(C)ccc2OC)c1.
What is the InChIKey of 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol?
The InChIKey is PXAXDNDIWTYSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-4-14-6-5-7-15(11-14)19-12-17(20)16-10-13(2)8-9-18(16)21-3/h1,5-11,17,19-20H,12H2,2-3H3.
What are the key properties of 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol?
2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol has a molecular weight of 281.36 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-1-(2-methoxy-5-methylphenyl)ethanol is sourced from PubChem (CID 60902936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).