2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid

C18H21NO3 — CID 82039458

IUPAC2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cccc(CN(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C18H21NO3/c1-13(18(20)21)22-17-9-7-15(8-10-17)16-6-4-5-14(11-16)12-19(2)3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyBIHJMEHLKUQHJU-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.27
Rot. Bonds6

About 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid

2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid (PubChem CID 82039458) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
PubChem CID82039458
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(-c2cccc(CN(C)C)c2)cc1)C(=O)O
InChIInChI=1S/C18H21NO3/c1-13(18(20)21)22-17-9-7-15(8-10-17)16-6-4-5-14(11-16)12-19(2)3/h4-11,13H,12H2,1-3H3,(H,20,21)
InChIKeyBIHJMEHLKUQHJU-UHFFFAOYSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-cyanophenyl)methyl]-N-methyl-2-(4-phenylphenoxy)propanamide
CID 55609402
2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
(2R)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490297
(2S)-2-(4-phenylmethoxyphenoxy)propanoic acid
CID 1490295
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
2-[3-(3-fluorophenyl)phenoxy]propanoic acid
CID 82044897
N-methyl-2-(4-phenylphenoxy)-N-propan-2-ylpropanamide
CID 78859617
1-[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-N-methylpropan-2-amine
CID 82540027
3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543014
2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22683634
2-phenoxypropanoic acid;hydrofluoride
CID 161153787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid (CID 82039458) is 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid is CC(Oc1ccc(-c2cccc(CN(C)C)c2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is BIHJMEHLKUQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13(18(20)21)22-17-9-7-15(8-10-17)16-6-4-5-14(11-16)12-19(2)3/h4-11,13H,12H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid?
2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 82039458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).