2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane

C14H23NO4 — CID 145435875

IUPAC2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
SMILESCC.COc1cc(C)cc(OC)c1CNCC(=O)O
InChIInChI=1S/C12H17NO4.C2H6/c1-8-4-10(16-2)9(11(5-8)17-3)6-13-7-12(14)15;1-2/h4-5,13H,6-7H2,1-3H3,(H,14,15);1-2H3
InChIKeyNAXJBCRUMXJPEU-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.21
Rot. Bonds6

About 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane

2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane (PubChem CID 145435875) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane.

Molecular Properties

Compound Name2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
PubChem CID145435875
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane
SMILESCC.COc1cc(C)cc(OC)c1CNCC(=O)O
InChIInChI=1S/C12H17NO4.C2H6/c1-8-4-10(16-2)9(11(5-8)17-3)6-13-7-12(14)15;1-2/h4-5,13H,6-7H2,1-3H3,(H,14,15);1-2H3
InChIKeyNAXJBCRUMXJPEU-UHFFFAOYSA-N
XLogP2.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4,6-trimethylphenyl)methylamino]acetic acid
CID 43135215
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
2-[(2-methoxy-3,5-dimethylphenyl)methylamino]acetic acid
CID 82494584
4-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]butanoic acid
CID 115218737
2-[(2,3,5,6-tetramethylphenyl)methylamino]acetic acid
CID 82494307
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid;ethane;methanol
CID 170597186
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
3-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methylamino]propanoic acid
CID 98033447
N-[(2,6-dimethoxy-4-methylphenyl)methyl]propan-2-amine
CID 145435829
2-(3-methoxy-2,5-dimethylphenyl)acetic acid
CID 118998759
2-(2-methoxy-4,6-dimethylphenyl)ethylcarbamic acid
CID 115171165

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane?
The IUPAC name of 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane (CID 145435875) is 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane.
What is the SMILES notation for 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane?
The canonical SMILES for 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane is CC.COc1cc(C)cc(OC)c1CNCC(=O)O.
What is the InChIKey of 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane?
The InChIKey is NAXJBCRUMXJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C2H6/c1-8-4-10(16-2)9(11(5-8)17-3)6-13-7-12(14)15;1-2/h4-5,13H,6-7H2,1-3H3,(H,14,15);1-2H3.
What are the key properties of 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane?
2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane has a molecular weight of 269.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethoxy-4-methylphenyl)methylamino]acetic acid;ethane is sourced from PubChem (CID 145435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).