2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid

C13H18ClNO3 — CID 82214763

IUPAC2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid
SMILESCOc1ccc(C(Cl)CN(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18ClNO3/c1-9-6-10(4-5-12(9)18-3)11(14)7-15(2)8-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyRNURDKQODOLSNO-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.30
Rot. Bonds6

About 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid

2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid (PubChem CID 82214763) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid
PubChem CID82214763
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid
SMILESCOc1ccc(C(Cl)CN(C)CC(=O)O)cc1C
InChIInChI=1S/C13H18ClNO3/c1-9-6-10(4-5-12(9)18-3)11(14)7-15(2)8-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17)
InChIKeyRNURDKQODOLSNO-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779
2-[[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]-methylamino]acetic acid
CID 82215741
N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
CID 82214749
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
CID 82214956
ethyl 2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)acetate
CID 116914223
2-amino-3-(dimethylamino)-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 116911440
4-(1-chloroethyl)-1-methoxy-2-methylbenzene
CID 61084240
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
2-(dimethylamino)-2-(4-methoxy-3-methylphenyl)ethanol
CID 116857211
3-amino-1-(dimethylamino)-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 116911674
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid (CID 82214763) is 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid is COc1ccc(C(Cl)CN(C)CC(=O)O)cc1C.
What is the InChIKey of 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid?
The InChIKey is RNURDKQODOLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9-6-10(4-5-12(9)18-3)11(14)7-15(2)8-13(16)17/h4-6,11H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid?
2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid has a molecular weight of 271.74 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-methylamino]acetic acid is sourced from PubChem (CID 82214763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).