4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol

C12H21NO3 — CID 130372954

IUPAC4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol
SMILESNCCOC1=CC(OCCCCO)=CCC1
InChIInChI=1S/C12H21NO3/c13-6-9-16-12-5-3-4-11(10-12)15-8-2-1-7-14/h4,10,14H,1-3,5-9,13H2
InChIKeyVSKMLKIXJSADMJ-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.31
Rot. Bonds8

About 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol

4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol (PubChem CID 130372954) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol.

Molecular Properties

Compound Name4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol
PubChem CID130372954
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol
SMILESNCCOC1=CC(OCCCCO)=CCC1
InChIInChI=1S/C12H21NO3/c13-6-9-16-12-5-3-4-11(10-12)15-8-2-1-7-14/h4,10,14H,1-3,5-9,13H2
InChIKeyVSKMLKIXJSADMJ-UHFFFAOYSA-N
XLogP1.31
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol?
The IUPAC name of 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol (CID 130372954) is 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol.
What is the SMILES notation for 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol?
The canonical SMILES for 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol is NCCOC1=CC(OCCCCO)=CCC1.
What is the InChIKey of 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol?
The InChIKey is VSKMLKIXJSADMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c13-6-9-16-12-5-3-4-11(10-12)15-8-2-1-7-14/h4,10,14H,1-3,5-9,13H2.
What are the key properties of 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol?
4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol has a molecular weight of 227.30 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-aminoethoxy)cyclohexa-1,5-dien-1-yl]oxybutan-1-ol is sourced from PubChem (CID 130372954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).