4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid

C14H22N2O4 — CID 166726819

IUPAC4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid
SMILESCCN(N)Cc1ccc(OC)cc1OCCCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-3-16(15)10-11-6-7-12(19-2)9-13(11)20-8-4-5-14(17)18/h6-7,9H,3-5,8,10,15H2,1-2H3,(H,17,18)
InChIKeyKCRXYIICWRXFKG-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.63
Rot. Bonds9

About 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid

4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid (PubChem CID 166726819) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid
PubChem CID166726819
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid
SMILESCCN(N)Cc1ccc(OC)cc1OCCCC(=O)O
InChIInChI=1S/C14H22N2O4/c1-3-16(15)10-11-6-7-12(19-2)9-13(11)20-8-4-5-14(17)18/h6-7,9H,3-5,8,10,15H2,1-2H3,(H,17,18)
InChIKeyKCRXYIICWRXFKG-UHFFFAOYSA-N
XLogP1.63
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
3-(2-amino-5-methoxyphenoxy)propanoic acid
CID 102702334
3-[4-methoxy-2-[2-(4-methylphenoxy)ethoxy]phenyl]propanoic acid
CID 22687548
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
4-[[2-[3-(dimethylamino)propoxy]-4-methoxyphenyl]methylamino]-4-oxobutanoic acid
CID 22681936
3-[2-(aminomethyl)-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 61269630
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
3-[2-(hydroxymethyl)-5-methoxyphenoxy]-N,N-dimethylpropanamide
CID 61269047
methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
CID 60905380
4-(3,5-dimethoxyphenoxy)butanoic acid
CID 43351586

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid (CID 166726819) is 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid is CCN(N)Cc1ccc(OC)cc1OCCCC(=O)O.
What is the InChIKey of 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid?
The InChIKey is KCRXYIICWRXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-16(15)10-11-6-7-12(19-2)9-13(11)20-8-4-5-14(17)18/h6-7,9H,3-5,8,10,15H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid?
4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[amino(ethyl)amino]methyl]-5-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 166726819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).