acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine

C16H25NO3 — CID 91515724

IUPACacetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
SMILESCC(=O)O.CCc1ccc(OCC2CCCN2C)cc1
InChIInChI=1S/C14H21NO.C2H4O2/c1-3-12-6-8-14(9-7-12)16-11-13-5-4-10-15(13)2;1-2(3)4/h6-9,13H,3-5,10-11H2,1-2H3;1H3,(H,3,4)
InChIKeyYEEIVILPVHEYMZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.81
Rot. Bonds4

About acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine

acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine (PubChem CID 91515724) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine.

Molecular Properties

Compound Nameacetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
PubChem CID91515724
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameacetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine
SMILESCC(=O)O.CCc1ccc(OCC2CCCN2C)cc1
InChIInChI=1S/C14H21NO.C2H4O2/c1-3-12-6-8-14(9-7-12)16-11-13-5-4-10-15(13)2;1-2(3)4/h6-9,13H,3-5,10-11H2,1-2H3;1H3,(H,3,4)
InChIKeyYEEIVILPVHEYMZ-UHFFFAOYSA-N
XLogP2.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine?
The IUPAC name of acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine (CID 91515724) is acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine.
What is the SMILES notation for acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine?
The canonical SMILES for acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine is CC(=O)O.CCc1ccc(OCC2CCCN2C)cc1.
What is the InChIKey of acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine?
The InChIKey is YEEIVILPVHEYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2H4O2/c1-3-12-6-8-14(9-7-12)16-11-13-5-4-10-15(13)2;1-2(3)4/h6-9,13H,3-5,10-11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine?
acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine has a molecular weight of 279.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(4-ethylphenoxy)methyl]-1-methylpyrrolidine is sourced from PubChem (CID 91515724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).