3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

C14H25NO2 — CID 130373348

IUPAC3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCOCCCCOC1=CC=CC(CCCN)C1
InChIInChI=1S/C14H25NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,13H,2-3,5,7,9-12,15H2,1H3
InChIKeyWLMWLZJVOGKKSU-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.63
Rot. Bonds9

About 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine

3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (PubChem CID 130373348) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
PubChem CID130373348
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
SMILESCOCCCCOC1=CC=CC(CCCN)C1
InChIInChI=1S/C14H25NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,13H,2-3,5,7,9-12,15H2,1H3
InChIKeyWLMWLZJVOGKKSU-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The IUPAC name of 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine (CID 130373348) is 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is COCCCCOC1=CC=CC(CCCN)C1.
What is the InChIKey of 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
The InChIKey is WLMWLZJVOGKKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,13H,2-3,5,7,9-12,15H2,1H3.
What are the key properties of 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine?
3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine has a molecular weight of 239.36 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxybutoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine is sourced from PubChem (CID 130373348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).