2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid

C13H19NO3 — CID 106489363

IUPAC2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
SMILESCCOCCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-17-9-8-13(10-14,12(15)16)11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3,(H,15,16)
InChIKeyYAXQCRMHAJDYRC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.39
Rot. Bonds7

About 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid

2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid (PubChem CID 106489363) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
PubChem CID106489363
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid
SMILESCCOCCC(CN)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-17-9-8-13(10-14,12(15)16)11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3,(H,15,16)
InChIKeyYAXQCRMHAJDYRC-UHFFFAOYSA-N
XLogP1.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-(3-methoxypropoxy)-2-phenylbutanoic acid
CID 106489385
2-(aminomethyl)-5-methoxy-2-phenylpentanoic acid
CID 106489362
2-(aminomethyl)-5-(2-methoxyethoxy)-2-phenylpentanoic acid
CID 106489358
methyl 2-(aminomethyl)-3-ethoxy-2-phenylpropanoate
CID 106489257
2-(aminomethyl)-4-ethoxy-2-phenylbutan-1-ol
CID 106508031
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
(3R)-3-(2-ethoxyethyl)-3-phenylhexan-2-imine
CID 125466316
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
4-(2-ethoxyethoxy)-2-(methylamino)-2-phenylbutanamide
CID 116694151
ethyl 2-(aminomethyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706864

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid (CID 106489363) is 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid is CCOCCC(CN)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid?
The InChIKey is YAXQCRMHAJDYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-9-8-13(10-14,12(15)16)11-6-4-3-5-7-11/h3-7H,2,8-10,14H2,1H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid?
2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethoxy-2-phenylbutanoic acid is sourced from PubChem (CID 106489363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).