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

C17H19NO3 — CID 82039436

IUPAC2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
SMILESCN(C)Cc1ccccc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-18(2)11-14-5-3-4-6-16(14)13-7-9-15(10-8-13)21-12-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyMCRXAMMAKRIGNB-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.88
Rot. Bonds6

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

2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid (PubChem CID 82039436) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
PubChem CID82039436
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid
SMILESCN(C)Cc1ccccc1-c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-18(2)11-14-5-3-4-6-16(14)13-7-9-15(10-8-13)21-12-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyMCRXAMMAKRIGNB-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid (CID 82039436) is 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid is CN(C)Cc1ccccc1-c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid?
The InChIKey is MCRXAMMAKRIGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18(2)11-14-5-3-4-6-16(14)13-7-9-15(10-8-13)21-12-17(19)20/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid?
2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid has a molecular weight of 285.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(dimethylamino)methyl]phenyl]phenoxy]acetic acid is sourced from PubChem (CID 82039436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).