5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine

C18H27NO4 — CID 146374460

IUPAC5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine
SMILESCNCCCCCc1cc(OCC2CO2)cc(OCC2CO2)c1
InChIInChI=1S/C18H27NO4/c1-19-6-4-2-3-5-14-7-15(20-10-17-12-22-17)9-16(8-14)21-11-18-13-23-18/h7-9,17-19H,2-6,10-13H2,1H3
InChIKeyXQSZAXJPRSDPPT-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.17
Rot. Bonds12

About 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine

5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine (PubChem CID 146374460) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine
PubChem CID146374460
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine
SMILESCNCCCCCc1cc(OCC2CO2)cc(OCC2CO2)c1
InChIInChI=1S/C18H27NO4/c1-19-6-4-2-3-5-14-7-15(20-10-17-12-22-17)9-16(8-14)21-11-18-13-23-18/h7-9,17-19H,2-6,10-13H2,1H3
InChIKeyXQSZAXJPRSDPPT-UHFFFAOYSA-N
XLogP2.17
TPSA55.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine?
The IUPAC name of 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine (CID 146374460) is 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine.
What is the SMILES notation for 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine?
The canonical SMILES for 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine is CNCCCCCc1cc(OCC2CO2)cc(OCC2CO2)c1.
What is the InChIKey of 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine?
The InChIKey is XQSZAXJPRSDPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-19-6-4-2-3-5-14-7-15(20-10-17-12-22-17)9-16(8-14)21-11-18-13-23-18/h7-9,17-19H,2-6,10-13H2,1H3.
What are the key properties of 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine?
5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine has a molecular weight of 321.42 g/mol, XLogP of 2.17, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(oxiran-2-ylmethoxy)phenyl]-N-methylpentan-1-amine is sourced from PubChem (CID 146374460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).