1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol

C13H17NO2 — CID 66614232

IUPAC1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ccc(C)cc1)C(O)C=C
InChIInChI=1S/C13H17NO2/c1-4-12(15)14(13(16)5-2)11-8-6-10(3)7-9-11/h4-9,12-13,15-16H,1-2H2,3H3
InChIKeyLBJGJNBPDVIVJA-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.81
Rot. Bonds5

About 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol

1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol (PubChem CID 66614232) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol
PubChem CID66614232
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ccc(C)cc1)C(O)C=C
InChIInChI=1S/C13H17NO2/c1-4-12(15)14(13(16)5-2)11-8-6-10(3)7-9-11/h4-9,12-13,15-16H,1-2H2,3H3
InChIKeyLBJGJNBPDVIVJA-UHFFFAOYSA-N
XLogP1.81
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol?
The IUPAC name of 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol (CID 66614232) is 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol?
The canonical SMILES for 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol is C=CC(O)N(c1ccc(C)cc1)C(O)C=C.
What is the InChIKey of 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol?
The InChIKey is LBJGJNBPDVIVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-12(15)14(13(16)5-2)11-8-6-10(3)7-9-11/h4-9,12-13,15-16H,1-2H2,3H3.
What are the key properties of 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol?
1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol has a molecular weight of 219.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol is sourced from PubChem (CID 66614232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).