4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

C18H29NO4 — CID 122126744

IUPAC4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCCOc1ccc(CNCCC(C)(C)C(=O)O)cc1OCC
InChIInChI=1S/C18H29NO4/c1-5-11-23-15-8-7-14(12-16(15)22-6-2)13-19-10-9-18(3,4)17(20)21/h7-8,12,19H,5-6,9-11,13H2,1-4H3,(H,20,21)
InChIKeyFSIUWNUTXPZLID-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.46
Rot. Bonds11

About 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126744) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126744
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCCCOc1ccc(CNCCC(C)(C)C(=O)O)cc1OCC
InChIInChI=1S/C18H29NO4/c1-5-11-23-15-8-7-14(12-16(15)22-6-2)13-19-10-9-18(3,4)17(20)21/h7-8,12,19H,5-6,9-11,13H2,1-4H3,(H,20,21)
InChIKeyFSIUWNUTXPZLID-UHFFFAOYSA-N
XLogP3.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.46
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

N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
2-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethoxy]ethanol
CID 29227627
4-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126903
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
N-[(3-ethoxy-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 29227521
N-tert-butyl-2-[2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide;hydrochloride
CID 17290931
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
4-[2-[(3-ethoxy-4-propoxyphenyl)methylamino]ethyl]benzenesulfonamide
CID 29227542

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122126744) is 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is CCCOc1ccc(CNCCC(C)(C)C(=O)O)cc1OCC.
What is the InChIKey of 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is FSIUWNUTXPZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-11-23-15-8-7-14(12-16(15)22-6-2)13-19-10-9-18(3,4)17(20)21/h7-8,12,19H,5-6,9-11,13H2,1-4H3,(H,20,21).
What are the key properties of 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).