2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid

C18H20ClNO4 — CID 70806450

IUPAC2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNCCOc2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C18H20ClNO4/c1-13(18(21)22)24-17-4-2-3-14(11-17)12-20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyJAWSPHZUADQIJS-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.36
Rot. Bonds9

About 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid

2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid (PubChem CID 70806450) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
PubChem CID70806450
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CNCCOc2ccc(Cl)cc2)c1)C(=O)O
InChIInChI=1S/C18H20ClNO4/c1-13(18(21)22)24-17-4-2-3-14(11-17)12-20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyJAWSPHZUADQIJS-UHFFFAOYSA-N
XLogP3.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(3-aminopropylamino)methyl]phenoxy]propanoic acid
CID 70806512
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375
(2R)-2-[3-[(3-phenoxypropylamino)methyl]phenoxy]butanoic acid
CID 70806404
2-(3-methoxyphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 86854917
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
3-[4-[2-[[3-(4-chlorophenoxy)phenyl]methylamino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 44534291
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
(2S)-2-(3-chlorophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 30794885
2-(4-bromophenoxy)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 60690670
2-(4-chlorophenoxy)-N-[4-(2-phenoxyethoxy)phenyl]propanamide
CID 4958215

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid (CID 70806450) is 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CNCCOc2ccc(Cl)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid?
The InChIKey is JAWSPHZUADQIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-13(18(21)22)24-17-4-2-3-14(11-17)12-20-9-10-23-16-7-5-15(19)6-8-16/h2-8,11,13,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid?
2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid has a molecular weight of 349.81 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenoxy)ethylamino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 70806450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).