4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid

C14H22N2O4 — CID 59419145

IUPAC4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1cc(N)cc(CN(C)CCCC(=O)O)c1OC
InChIInChI=1S/C14H22N2O4/c1-16(6-4-5-13(17)18)9-10-7-11(15)8-12(19-2)14(10)20-3/h7-8H,4-6,9,15H2,1-3H3,(H,17,18)
InChIKeyGSUPPYZPTGXNJV-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.58
Rot. Bonds8

About 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid

4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 59419145) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid
PubChem CID59419145
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1cc(N)cc(CN(C)CCCC(=O)O)c1OC
InChIInChI=1S/C14H22N2O4/c1-16(6-4-5-13(17)18)9-10-7-11(15)8-12(19-2)14(10)20-3/h7-8H,4-6,9,15H2,1-3H3,(H,17,18)
InChIKeyGSUPPYZPTGXNJV-UHFFFAOYSA-N
XLogP1.58
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid (CID 59419145) is 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid is COc1cc(N)cc(CN(C)CCCC(=O)O)c1OC.
What is the InChIKey of 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is GSUPPYZPTGXNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-16(6-4-5-13(17)18)9-10-7-11(15)8-12(19-2)14(10)20-3/h7-8H,4-6,9,15H2,1-3H3,(H,17,18).
What are the key properties of 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid?
4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 59419145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).