2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid

C12H15Cl2NO3 — CID 66527925

IUPAC2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Cl)cc(CNC(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15Cl2NO3/c1-3-18-11-9(13)4-8(5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyULVROYBKFDOCDA-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.95
Rot. Bonds6

About 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid

2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid (PubChem CID 66527925) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
PubChem CID66527925
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(Cl)cc(CNC(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H15Cl2NO3/c1-3-18-11-9(13)4-8(5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyULVROYBKFDOCDA-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156809
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
2-[(4-ethoxyphenyl)methylamino]propanoic acid
CID 43466880
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
(2S)-N-[(3-chloro-4,5-diethoxyphenyl)methyl]butan-2-amine
CID 40726533

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid (CID 66527925) is 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid is CCOc1c(Cl)cc(CNC(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid?
The InChIKey is ULVROYBKFDOCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-3-18-11-9(13)4-8(5-10(11)14)6-15-7(2)12(16)17/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid?
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid has a molecular weight of 292.16 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 66527925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).