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

C11H18ClNO3 — CID 70619047

IUPAC1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
SMILESCOC=C1C=CC(OCC(O)CN)=CC1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-14-7-9-2-4-11(5-3-9)15-8-10(13)6-12;/h2,4-5,7,10,13H,3,6,8,12H2,1H3;1H
InChIKeyYPBMUWPRVUYFJE-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.12
Rot. Bonds5

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

1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride (PubChem CID 70619047) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
PubChem CID70619047
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Name1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
SMILESCOC=C1C=CC(OCC(O)CN)=CC1.Cl
InChIInChI=1S/C11H17NO3.ClH/c1-14-7-9-2-4-11(5-3-9)15-8-10(13)6-12;/h2,4-5,7,10,13H,3,6,8,12H2,1H3;1H
InChIKeyYPBMUWPRVUYFJE-UHFFFAOYSA-N
XLogP1.12
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.12
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-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The IUPAC name of 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride (CID 70619047) is 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride is COC=C1C=CC(OCC(O)CN)=CC1.Cl.
What is the InChIKey of 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
The InChIKey is YPBMUWPRVUYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3.ClH/c1-14-7-9-2-4-11(5-3-9)15-8-10(13)6-12;/h2,4-5,7,10,13H,3,6,8,12H2,1H3;1H.
What are the key properties of 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride?
1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride has a molecular weight of 247.72 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride is sourced from PubChem (CID 70619047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).