3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid

C16H25NO4 — CID 65265256

IUPAC3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCOc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-15(2,14(18)19)16(3,4)17-10-11-7-8-12(20-5)13(9-11)21-6/h7-9,17H,10H2,1-6H3,(H,18,19)
InChIKeyJOYJXTCIZZWBDD-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.68
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid

3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 65265256) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
PubChem CID65265256
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
SMILESCOc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-15(2,14(18)19)16(3,4)17-10-11-7-8-12(20-5)13(9-11)21-6/h7-9,17H,10H2,1-6H3,(H,18,19)
InChIKeyJOYJXTCIZZWBDD-UHFFFAOYSA-N
XLogP2.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxy-3-methylphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 167848707
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
2-[2-[(3,4-dimethoxyphenyl)methylamino]phenyl]-2-methylpropanoic acid
CID 110452270
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132665
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
2-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 63000645
methyl 3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propanoate
CID 63950315

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid (CID 65265256) is 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid is COc1ccc(CNC(C)(C)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is JOYJXTCIZZWBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-15(2,14(18)19)16(3,4)17-10-11-7-8-12(20-5)13(9-11)21-6/h7-9,17H,10H2,1-6H3,(H,18,19).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid?
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).