3-[3-(4-methoxybutoxy)phenyl]propan-1-amine

C14H23NO2 — CID 58027625

IUPAC3-[3-(4-methoxybutoxy)phenyl]propan-1-amine
SMILESCOCCCCOc1cccc(CCCN)c1
InChIInChI=1S/C14H23NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,2-3,5,7,9-11,15H2,1H3
InChIKeyWGZACBIDUJRECL-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.38
Rot. Bonds9

About 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine

3-[3-(4-methoxybutoxy)phenyl]propan-1-amine (PubChem CID 58027625) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(4-methoxybutoxy)phenyl]propan-1-amine
PubChem CID58027625
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name3-[3-(4-methoxybutoxy)phenyl]propan-1-amine
SMILESCOCCCCOc1cccc(CCCN)c1
InChIInChI=1S/C14H23NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,2-3,5,7,9-11,15H2,1H3
InChIKeyWGZACBIDUJRECL-UHFFFAOYSA-N
XLogP2.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.38
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-[3-(4-methoxybutoxy)phenyl]propan-1-amine?
The IUPAC name of 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine (CID 58027625) is 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine?
The canonical SMILES for 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine is COCCCCOc1cccc(CCCN)c1.
What is the InChIKey of 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine?
The InChIKey is WGZACBIDUJRECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-16-10-2-3-11-17-14-8-4-6-13(12-14)7-5-9-15/h4,6,8,12H,2-3,5,7,9-11,15H2,1H3.
What are the key properties of 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine?
3-[3-(4-methoxybutoxy)phenyl]propan-1-amine has a molecular weight of 237.34 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybutoxy)phenyl]propan-1-amine is sourced from PubChem (CID 58027625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).