5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol

C19H17NO3 — CID 146368983

IUPAC5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol
SMILESC#CCNCC(OCC#C)c1cc(OCC#C)c(O)cc1C#C
InChIInChI=1S/C19H17NO3/c1-5-9-20-14-19(23-11-7-3)16-13-18(22-10-6-2)17(21)12-15(16)8-4/h1-4,12-13,19-21H,9-11,14H2
InChIKeyJHXCDQZGBFWKQV-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.30
Rot. Bonds8

About 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol

5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol (PubChem CID 146368983) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol
PubChem CID146368983
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol
SMILESC#CCNCC(OCC#C)c1cc(OCC#C)c(O)cc1C#C
InChIInChI=1S/C19H17NO3/c1-5-9-20-14-19(23-11-7-3)16-13-18(22-10-6-2)17(21)12-15(16)8-4/h1-4,12-13,19-21H,9-11,14H2
InChIKeyJHXCDQZGBFWKQV-UHFFFAOYSA-N
XLogP1.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
CID 146368998
1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol
CID 146368894
4-methyl-2-prop-2-ynoxyphenol
CID 130032474
3-ethynyl-5-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol
CID 146368679
5-ethynyl-4-methoxy-2-propan-2-ylphenol
CID 130034854
2-[3,4-bis(prop-2-ynoxy)phenyl]-2-prop-2-ynoxyethanamine
CID 146368815
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
2-bromo-4-hydroxy-5-prop-2-ynoxybenzaldehyde;triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecayne
CID 161457346
1-(4-methyl-2-prop-2-ynoxyphenyl)ethanol
CID 63650737
4-(2-amino-1-prop-2-ynoxyethyl)benzene-1,2-diol
CID 146368643
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 146368995

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol?
The IUPAC name of 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol (CID 146368983) is 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol.
What is the SMILES notation for 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol?
The canonical SMILES for 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol is C#CCNCC(OCC#C)c1cc(OCC#C)c(O)cc1C#C.
What is the InChIKey of 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol?
The InChIKey is JHXCDQZGBFWKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-5-9-20-14-19(23-11-7-3)16-13-18(22-10-6-2)17(21)12-15(16)8-4/h1-4,12-13,19-21H,9-11,14H2.
What are the key properties of 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol?
5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol has a molecular weight of 307.35 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol is sourced from PubChem (CID 146368983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).