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

C14H20ClNO4 — CID 65060890

IUPAC2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)C(C)(C)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C14H20ClNO4/c1-14(2,13(17)18)16(3)8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeyMQPHFVOAVWIBIC-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.65
Rot. Bonds6

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

2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65060890) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65060890
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCOc1ccc(CN(C)C(C)(C)C(=O)O)c(Cl)c1OC
InChIInChI=1S/C14H20ClNO4/c1-14(2,13(17)18)16(3)8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7H,8H2,1-5H3,(H,17,18)
InChIKeyMQPHFVOAVWIBIC-UHFFFAOYSA-N
XLogP2.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 65060890) is 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is COc1ccc(CN(C)C(C)(C)C(=O)O)c(Cl)c1OC.
What is the InChIKey of 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is MQPHFVOAVWIBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-14(2,13(17)18)16(3)8-9-6-7-10(19-4)12(20-5)11(9)15/h6-7H,8H2,1-5H3,(H,17,18).
What are the key properties of 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 301.77 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65060890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).