2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid

C12H17NO4 — CID 43465736

IUPAC2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
SMILESCOc1cc(C)c(CNCC(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-8-4-10(16-2)11(17-3)5-9(8)6-13-7-12(14)15/h4-5,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyQMEKRLVYTXBXMF-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.19
Rot. Bonds6

About 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid

2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid (PubChem CID 43465736) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
PubChem CID43465736
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
SMILESCOc1cc(C)c(CNCC(=O)O)cc1OC
InChIInChI=1S/C12H17NO4/c1-8-4-10(16-2)11(17-3)5-9(8)6-13-7-12(14)15/h4-5,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyQMEKRLVYTXBXMF-UHFFFAOYSA-N
XLogP1.19
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
methyl 2-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]acetate
CID 115232874
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methylamino]propanoic acid
CID 83194866
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
CID 145435875
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
1-amino-3-[(4,5-dimethoxy-2-methylphenyl)methyl]urea
CID 115192661

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid?
The IUPAC name of 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid (CID 43465736) is 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid is COc1cc(C)c(CNCC(=O)O)cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid?
The InChIKey is QMEKRLVYTXBXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8-4-10(16-2)11(17-3)5-9(8)6-13-7-12(14)15/h4-5,13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid?
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid is sourced from PubChem (CID 43465736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).