methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate

C15H23NO2 — CID 14442921

IUPACmethyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
SMILESCOC(=O)C(CNCCc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-12(2)14(15(17)18-3)11-16-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3
InChIKeyBKLLRVXJEFDVKA-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.26
Rot. Bonds7

About methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate

methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate (PubChem CID 14442921) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
PubChem CID14442921
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
SMILESCOC(=O)C(CNCCc1ccccc1)C(C)C
InChIInChI=1S/C15H23NO2/c1-12(2)14(15(17)18-3)11-16-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3
InChIKeyBKLLRVXJEFDVKA-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
methyl 3-methyl-2-[[2-(1H-pyrrol-3-yl)ethylamino]methyl]butanoate
CID 115253432
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
3-(4-methoxycarbonylphenyl)-3-(2-phenylethylamino)-2-[(2-phenylethylamino)methyl]propanoic acid
CID 4585122
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
2,3-dimethyl-N-(2-phenylethyl)pentan-1-amine
CID 22955485
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate (CID 14442921) is methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate is COC(=O)C(CNCCc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate?
The InChIKey is BKLLRVXJEFDVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)14(15(17)18-3)11-16-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3.
What are the key properties of methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate?
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate is sourced from PubChem (CID 14442921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).