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

C19H23NO4 — CID 66527971

IUPAC2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)ccc1OCCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(19(21)22)20-13-16-8-9-17(18(12-16)23-2)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyKATPLDZVKAKSHV-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.88
Rot. Bonds9

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

2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid (PubChem CID 66527971) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
PubChem CID66527971
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)ccc1OCCc1ccccc1
InChIInChI=1S/C19H23NO4/c1-14(19(21)22)20-13-16-8-9-17(18(12-16)23-2)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyKATPLDZVKAKSHV-UHFFFAOYSA-N
XLogP2.88
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331555
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527973
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]ethanol;hydrochloride
CID 17333168
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]acetonitrile
CID 4724686
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
3-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]-2-methylbenzoic acid
CID 17058241
2-(4-fluorophenyl)-N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]ethanamine
CID 4724668

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid (CID 66527971) is 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid is COc1cc(CNC(C)C(=O)O)ccc1OCCc1ccccc1.
What is the InChIKey of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid?
The InChIKey is KATPLDZVKAKSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-14(19(21)22)20-13-16-8-9-17(18(12-16)23-2)24-11-10-15-6-4-3-5-7-15/h3-9,12,14,20H,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid?
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66527971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).