2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid

C18H20ClNO3 — CID 91788551

IUPAC2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CN(C)Cc2ccccc2)cc1Cl)C(=O)O
InChIInChI=1S/C18H20ClNO3/c1-13(18(21)22)23-17-9-8-15(10-16(17)19)12-20(2)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyYECZZVYKCMYXLX-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.82
Rot. Bonds7

About 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid

2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid (PubChem CID 91788551) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
PubChem CID91788551
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CN(C)Cc2ccccc2)cc1Cl)C(=O)O
InChIInChI=1S/C18H20ClNO3/c1-13(18(21)22)23-17-9-8-15(10-16(17)19)12-20(2)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,21,22)
InChIKeyYECZZVYKCMYXLX-UHFFFAOYSA-N
XLogP3.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 91790493
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046922
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(4-tert-butyl-2-chlorophenoxy)propanoic acid
CID 54793047
4-[[2-[benzyl(methyl)amino]ethyl-methylamino]methyl]-2-chlorophenol
CID 142099011
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S)-2-(2-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 92676441
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380
2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid (CID 91788551) is 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid is CC(Oc1ccc(CN(C)Cc2ccccc2)cc1Cl)C(=O)O.
What is the InChIKey of 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid?
The InChIKey is YECZZVYKCMYXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-13(18(21)22)23-17-9-8-15(10-16(17)19)12-20(2)11-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid?
2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 91788551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).