2-methyl-3-(2-phenoxyethylamino)butanoic acid

C13H19NO3 — CID 79391971

IUPAC2-methyl-3-(2-phenoxyethylamino)butanoic acid
SMILESCC(NCCOc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyGPKPRQJZURFIRR-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.76
Rot. Bonds7

About 2-methyl-3-(2-phenoxyethylamino)butanoic acid

2-methyl-3-(2-phenoxyethylamino)butanoic acid (PubChem CID 79391971) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-methyl-3-(2-phenoxyethylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenoxyethylamino)butanoic acid
PubChem CID79391971
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-methyl-3-(2-phenoxyethylamino)butanoic acid
SMILESCC(NCCOc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO3/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyGPKPRQJZURFIRR-UHFFFAOYSA-N
XLogP1.76
TPSA58.56 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 ≤ 51.76
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-methyl-3-[2-(3-methylphenoxy)ethylamino]butanoic acid
CID 79392076
1,1-difluoro-N-(2-phenoxyethyl)propan-2-amine
CID 102869382
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154
2-amino-N-(2-phenoxyethyl)propanamide;hydrochloride
CID 119268582
3-(2-phenoxyethylamino)pentan-2-one
CID 173170118
N-(2-phenoxyethyl)-2-sulfanylpropanamide
CID 107026809
2-bromo-N-(2-phenoxyethyl)propanamide
CID 82108617
3-methyl-N-[2-(4-phenylphenoxy)ethyl]butan-2-amine
CID 63517055
N-(3-phenoxypropyl)-2-(propan-2-ylamino)acetamide
CID 62378949
(2R)-N-cyclopentyl-2-(2-phenoxyethylamino)propanamide
CID 94613245
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089
1-iodo-3-methyl-N-(2-phenoxyethyl)butan-2-amine
CID 107859490

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenoxyethylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(2-phenoxyethylamino)butanoic acid (CID 79391971) is 2-methyl-3-(2-phenoxyethylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenoxyethylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(2-phenoxyethylamino)butanoic acid is CC(NCCOc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenoxyethylamino)butanoic acid?
The InChIKey is GPKPRQJZURFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(13(15)16)11(2)14-8-9-17-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenoxyethylamino)butanoic acid?
2-methyl-3-(2-phenoxyethylamino)butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenoxyethylamino)butanoic acid is sourced from PubChem (CID 79391971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).