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

C14H21NO4 — CID 55123362

IUPAC2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-14(2,13(16)17)15(3)9-10-6-7-11(18-4)12(8-10)19-5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyPPAVPQMUDPAYFH-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.00
Rot. Bonds6

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

2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 55123362) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID55123362
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)C(C)(C)C(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-14(2,13(16)17)15(3)9-10-6-7-11(18-4)12(8-10)19-5/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyPPAVPQMUDPAYFH-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-ethyl-2-methoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115128018
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178823
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
N-[(3,4-dimethoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 14117549
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
N-[(3,4-dimethoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 60628303
2-(5-ethyl-2-methoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127869

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 55123362) is 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is COc1ccc(CN(C)C(C)(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PPAVPQMUDPAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,13(16)17)15(3)9-10-6-7-11(18-4)12(8-10)19-5/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).