1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride

C12H20ClNO3 — CID 70618828

IUPAC1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
SMILESCCOC=C1C=CC(OCC(O)CN)=CC1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-2-15-8-10-3-5-12(6-4-10)16-9-11(14)7-13;/h3,5-6,8,11,14H,2,4,7,9,13H2,1H3;1H
InChIKeyZOSPHFBYYSZQOH-UHFFFAOYSA-N
MW261.75 g/mol
LogP1.51
Rot. Bonds6

About 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride

1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride (PubChem CID 70618828) has the molecular formula C12H20ClNO3 and a molecular weight of 261.75 g/mol. Its IUPAC name is 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
PubChem CID70618828
Molecular FormulaC12H20ClNO3
Molecular Weight261.75 g/mol
Exact Mass261.11
IUPAC Name1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
SMILESCCOC=C1C=CC(OCC(O)CN)=CC1.Cl
InChIInChI=1S/C12H19NO3.ClH/c1-2-15-8-10-3-5-12(6-4-10)16-9-11(14)7-13;/h3,5-6,8,11,14H,2,4,7,9,13H2,1H3;1H
InChIKeyZOSPHFBYYSZQOH-UHFFFAOYSA-N
XLogP1.51
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.75
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The IUPAC name of 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride (CID 70618828) is 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride is CCOC=C1C=CC(OCC(O)CN)=CC1.Cl.
What is the InChIKey of 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The InChIKey is ZOSPHFBYYSZQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.ClH/c1-2-15-8-10-3-5-12(6-4-10)16-9-11(14)7-13;/h3,5-6,8,11,14H,2,4,7,9,13H2,1H3;1H.
What are the key properties of 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride has a molecular weight of 261.75 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride is sourced from PubChem (CID 70618828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).