(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol

C13H15NO2 — CID 135075067

IUPAC(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol
SMILESOCC#Cc1ccccc1NC/C=C/CO
InChIInChI=1S/C13H15NO2/c15-10-4-3-9-14-13-8-2-1-6-12(13)7-5-11-16/h1-4,6,8,14-16H,9-11H2/b4-3+
InChIKeyWQVXFTZHBUPBDZ-ONEGZZNKSA-N
MW217.27 g/mol
LogP0.99
Rot. Bonds4

About (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol

(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol (PubChem CID 135075067) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol
PubChem CID135075067
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol
SMILESOCC#Cc1ccccc1NC/C=C/CO
InChIInChI=1S/C13H15NO2/c15-10-4-3-9-14-13-8-2-1-6-12(13)7-5-11-16/h1-4,6,8,14-16H,9-11H2/b4-3+
InChIKeyWQVXFTZHBUPBDZ-ONEGZZNKSA-N
XLogP0.99
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol?
The IUPAC name of (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol (CID 135075067) is (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol?
The canonical SMILES for (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol is OCC#Cc1ccccc1NC/C=C/CO.
What is the InChIKey of (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol?
The InChIKey is WQVXFTZHBUPBDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15NO2/c15-10-4-3-9-14-13-8-2-1-6-12(13)7-5-11-16/h1-4,6,8,14-16H,9-11H2/b4-3+.
What are the key properties of (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol?
(E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol has a molecular weight of 217.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-hydroxyprop-1-ynyl)anilino]but-2-en-1-ol is sourced from PubChem (CID 135075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).