2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid

C12H15Cl2NO3 — CID 122036939

IUPAC2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1c(Cl)cc(Cl)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H15Cl2NO3/c1-7(12(16)17)15(2)6-8-4-9(13)5-10(14)11(8)18-3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyOTMXENFXEWFGSZ-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.91
Rot. Bonds5

About 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid

2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 122036939) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
PubChem CID122036939
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid
SMILESCOc1c(Cl)cc(Cl)cc1CN(C)C(C)C(=O)O
InChIInChI=1S/C12H15Cl2NO3/c1-7(12(16)17)15(2)6-8-4-9(13)5-10(14)11(8)18-3/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKeyOTMXENFXEWFGSZ-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dichlorophenyl)methyl-methylamino]propanoic acid
CID 62638137
(2S)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 95126134
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223085
1,5-dichloro-3-ethyl-2-methoxybenzene
CID 71215672
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
(E)-4-(3,5-dichloro-2-methoxyphenyl)but-2-enoic acid
CID 116866031
1-(3,5-dichloro-2-methoxyphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260966
2-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036987
2-amino-3-(3,5-dichloro-2-methoxyphenyl)propanamide
CID 116850865
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 117041938

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid (CID 122036939) is 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid is COc1c(Cl)cc(Cl)cc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is OTMXENFXEWFGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-7(12(16)17)15(2)6-8-4-9(13)5-10(14)11(8)18-3/h4-5,7H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid?
2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 292.16 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-methoxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).