1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol

C19H17NO3 — CID 146368894

IUPAC1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol
SMILESC#CCNCC(O)c1cc(C#C)c(OCC#C)c(OCC#C)c1
InChIInChI=1S/C19H17NO3/c1-5-9-20-14-17(21)16-12-15(8-4)19(23-11-7-3)18(13-16)22-10-6-2/h1-4,12-13,17,20-21H,9-11,14H2
InChIKeyPMALNYAIEWROPB-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.95
Rot. Bonds8

About 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol

1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol (PubChem CID 146368894) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol.

Molecular Properties

Compound Name1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol
PubChem CID146368894
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol
SMILESC#CCNCC(O)c1cc(C#C)c(OCC#C)c(OCC#C)c1
InChIInChI=1S/C19H17NO3/c1-5-9-20-14-17(21)16-12-15(8-4)19(23-11-7-3)18(13-16)22-10-6-2/h1-4,12-13,17,20-21H,9-11,14H2
InChIKeyPMALNYAIEWROPB-UHFFFAOYSA-N
XLogP0.95
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 ≤ 50.95
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'}

Analyze 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-ethynyl-2-prop-2-ynoxy-4-[1-prop-2-ynoxy-2-(prop-2-ynylamino)ethyl]phenol
CID 146368983
1-phenyl-2-(prop-2-ynylamino)ethanol
CID 4724225
1-(4-methoxyphenyl)-2-(prop-2-ynylamino)ethanol
CID 60903384
1-(4-chlorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60724752
1-(3,4-difluorophenyl)-2-(prop-2-ynylamino)ethanol
CID 60903531
N-[2-(2-ethynyl-4,5-dimethoxyphenyl)-2-prop-2-ynoxyethyl]prop-2-yn-1-amine
CID 146368998
(1S)-1-(2-prop-2-ynoxyphenyl)propan-1-ol
CID 63365133
1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
CID 60903530
2-amino-1-[3,4-bis(prop-2-ynoxy)phenyl]ethanol;hydrochloride
CID 153401304
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
1-(prop-2-ynylamino)butan-2-ol
CID 60885196
(1R)-1-(4-fluoro-2-prop-2-ynoxyphenyl)ethanol
CID 63365914

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol?
The IUPAC name of 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol (CID 146368894) is 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol.
What is the SMILES notation for 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol?
The canonical SMILES for 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol is C#CCNCC(O)c1cc(C#C)c(OCC#C)c(OCC#C)c1.
What is the InChIKey of 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol?
The InChIKey is PMALNYAIEWROPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-5-9-20-14-17(21)16-12-15(8-4)19(23-11-7-3)18(13-16)22-10-6-2/h1-4,12-13,17,20-21H,9-11,14H2.
What are the key properties of 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol?
1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol has a molecular weight of 307.35 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethynyl-4,5-bis(prop-2-ynoxy)phenyl]-2-(prop-2-ynylamino)ethanol is sourced from PubChem (CID 146368894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).