2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid

C17H17Cl2NO3 — CID 66528329

IUPAC2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H17Cl2NO3/c1-11(17(21)22)20-9-12-5-7-13(8-6-12)23-10-14-15(18)3-2-4-16(14)19/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyIVSPEAWBAYBMRK-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.14
Rot. Bonds7

About 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66528329) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66528329
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIInChI=1S/C17H17Cl2NO3/c1-11(17(21)22)20-9-12-5-7-13(8-6-12)23-10-14-15(18)3-2-4-16(14)19/h2-8,11,20H,9-10H2,1H3,(H,21,22)
InChIKeyIVSPEAWBAYBMRK-UHFFFAOYSA-N
XLogP4.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39443756
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536547
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
1-(1-adamantyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4566164
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66528329) is 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid is CC(NCc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is IVSPEAWBAYBMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-11(17(21)22)20-9-12-5-7-13(8-6-12)23-10-14-15(18)3-2-4-16(14)19/h2-8,11,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 354.23 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).