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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Related Compounds

(E)-but-2-enedioic acid;3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 66629517
1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
5-[(1-methylpiperidin-2-yl)methoxy]furan-2-carboxylic acid
CID 65472829
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
methyl 4-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoate
CID 58575050
2-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54335638
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
N-(4-ethylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110857805
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119631366
2-chloro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 10263121

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).