2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

C17H17ClFNO3 — CID 66528196

IUPAC2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cccc(OCc2ccc(F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C17H17ClFNO3/c1-11(17(21)22)20-9-12-3-2-4-15(7-12)23-10-13-5-6-14(19)8-16(13)18/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyIFIUEBQGXRJHSE-UHFFFAOYSA-N
MW337.78 g/mol
LogP3.62
Rot. Bonds7

About 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528196) has the molecular formula C17H17ClFNO3 and a molecular weight of 337.78 g/mol. Its IUPAC name is 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66528196
Molecular FormulaC17H17ClFNO3
Molecular Weight337.78 g/mol
Exact Mass337.09
IUPAC Name2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1cccc(OCc2ccc(F)cc2Cl)c1)C(=O)O
InChIInChI=1S/C17H17ClFNO3/c1-11(17(21)22)20-9-12-3-2-4-15(7-12)23-10-13-5-6-14(19)8-16(13)18/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyIFIUEBQGXRJHSE-UHFFFAOYSA-N
XLogP3.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.78
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
N-[[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 106861670
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715527
2-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
(2R)-N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726182
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
(1R)-1-(2,4-difluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 41061626

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66528196) is 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is CC(NCc1cccc(OCc2ccc(F)cc2Cl)c1)C(=O)O.
What is the InChIKey of 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is IFIUEBQGXRJHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO3/c1-11(17(21)22)20-9-12-3-2-4-15(7-12)23-10-13-5-6-14(19)8-16(13)18/h2-8,11,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 337.78 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).