2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid

C20H25NO3 — CID 11088726

IUPAC2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid
SMILESCN(CCCCOc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C20H25NO3/c1-21(16-20(22)23)13-5-6-14-24-19-11-9-18(10-12-19)15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,23)
InChIKeyOAVRMRXWXZXAJC-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.45
Rot. Bonds10

About 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid

2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid (PubChem CID 11088726) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid
PubChem CID11088726
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid
SMILESCN(CCCCOc1ccc(Cc2ccccc2)cc1)CC(=O)O
InChIInChI=1S/C20H25NO3/c1-21(16-20(22)23)13-5-6-14-24-19-11-9-18(10-12-19)15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,23)
InChIKeyOAVRMRXWXZXAJC-UHFFFAOYSA-N
XLogP3.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid?
The IUPAC name of 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid (CID 11088726) is 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid.
What is the SMILES notation for 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid?
The canonical SMILES for 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid is CN(CCCCOc1ccc(Cc2ccccc2)cc1)CC(=O)O.
What is the InChIKey of 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid?
The InChIKey is OAVRMRXWXZXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-21(16-20(22)23)13-5-6-14-24-19-11-9-18(10-12-19)15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,23).
What are the key properties of 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid?
2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid has a molecular weight of 327.42 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylphenoxy)butyl-methylamino]acetic acid is sourced from PubChem (CID 11088726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).