2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid

C15H22N2O3 — CID 91784125

IUPAC2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
SMILESCN1CCC(N(C)Cc2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O3/c1-16-8-7-13(10-16)17(2)9-12-3-5-14(6-4-12)20-11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeySZIWNCAHFZXRGW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.29
Rot. Bonds6

About 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid

2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid (PubChem CID 91784125) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
PubChem CID91784125
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
SMILESCN1CCC(N(C)Cc2ccc(OCC(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O3/c1-16-8-7-13(10-16)17(2)9-12-3-5-14(6-4-12)20-11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeySZIWNCAHFZXRGW-UHFFFAOYSA-N
XLogP1.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[methyl-[[4-[2-(4-propan-2-ylphenoxy)ethyl]phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
CID 67328116
2-[4-[[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 77080885
N-benzyl-N,1-dimethylpiperidin-3-amine;ethane
CID 142272680
2-[4-[(4-methylpiperidin-1-yl)methyl]phenoxy]acetic acid
CID 23378235
2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
CID 120538094
N-benzyl-N-(1-methylpyrrolidin-3-yl)acetamide
CID 23563457
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
2-[4-[[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 74245862
(3R,4R)-4-hydroxy-N,1-dimethyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
CID 163313631
2-[4-[[methyl-(2-methyloxane-4-carbonyl)amino]methyl]phenoxy]acetic acid
CID 120538058
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid (CID 91784125) is 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid is CN1CCC(N(C)Cc2ccc(OCC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid?
The InChIKey is SZIWNCAHFZXRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-8-7-13(10-16)17(2)9-12-3-5-14(6-4-12)20-11-15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid?
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid has a molecular weight of 278.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 91784125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).