1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol

C13H27NO3 — CID 107408407

IUPAC1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol
SMILESCOCCOCCCN1CCCC(C)(O)CC1
InChIInChI=1S/C13H27NO3/c1-13(15)5-3-7-14(9-6-13)8-4-10-17-12-11-16-2/h15H,3-12H2,1-2H3
InChIKeyFXIXTUAEXTYFGY-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.28
Rot. Bonds7

About 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol

1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol (PubChem CID 107408407) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol
PubChem CID107408407
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol
SMILESCOCCOCCCN1CCCC(C)(O)CC1
InChIInChI=1S/C13H27NO3/c1-13(15)5-3-7-14(9-6-13)8-4-10-17-12-11-16-2/h15H,3-12H2,1-2H3
InChIKeyFXIXTUAEXTYFGY-UHFFFAOYSA-N
XLogP1.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol (CID 107408407) is 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol is COCCOCCCN1CCCC(C)(O)CC1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol?
The InChIKey is FXIXTUAEXTYFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-13(15)5-3-7-14(9-6-13)8-4-10-17-12-11-16-2/h15H,3-12H2,1-2H3.
What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol?
1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol has a molecular weight of 245.36 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107408407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).