4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C15H23NO4 — CID 122126734

IUPAC4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1cc(CNCCC(C)(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C15H23NO4/c1-15(2,14(17)18)5-6-16-10-11-7-12(19-3)9-13(8-11)20-4/h7-9,16H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKDOBSYXYUTZLBL-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.29
Rot. Bonds8

About 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126734) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126734
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCOc1cc(CNCCC(C)(C)C(=O)O)cc(OC)c1
InChIInChI=1S/C15H23NO4/c1-15(2,14(17)18)5-6-16-10-11-7-12(19-3)9-13(8-11)20-4/h7-9,16H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKDOBSYXYUTZLBL-UHFFFAOYSA-N
XLogP2.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
N'-tert-butyl-N-[(3,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 115572730
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N-[(3,5-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 28674357
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
4-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127481
4-[2-(4-methoxyphenyl)propylamino]-2,2-dimethylbutanoic acid
CID 122127156
4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126922
4-[[2-(2-methoxyphenyl)pyrimidin-5-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127500
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122126734) is 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is COc1cc(CNCCC(C)(C)C(=O)O)cc(OC)c1.
What is the InChIKey of 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is KDOBSYXYUTZLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-15(2,14(17)18)5-6-16-10-11-7-12(19-3)9-13(8-11)20-4/h7-9,16H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).