3-[benzyl(ethyl)amino]-2-methylbutanoic acid

C14H21NO2 — CID 79406218

IUPAC3-[benzyl(ethyl)amino]-2-methylbutanoic acid
SMILESCCN(Cc1ccccc1)C(C)C(C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-15(12(3)11(2)14(16)17)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,16,17)
InChIKeyIZVLXOURSPCUQY-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.62
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-2-methylbutanoic acid

3-[benzyl(ethyl)amino]-2-methylbutanoic acid (PubChem CID 79406218) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-2-methylbutanoic acid
PubChem CID79406218
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[benzyl(ethyl)amino]-2-methylbutanoic acid
SMILESCCN(Cc1ccccc1)C(C)C(C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-15(12(3)11(2)14(16)17)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,16,17)
InChIKeyIZVLXOURSPCUQY-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[benzyl(ethyl)amino]-2-methylbutanoic acid 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

(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
3-(dibenzylamino)-4-methylhexane-2,5-dione
CID 135163861
3-[benzyl(ethyl)amino]-4-oxobutanoic acid
CID 142656024
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[benzyl(ethyl)amino]-2-methylbutanoic acid (CID 79406218) is 3-[benzyl(ethyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[benzyl(ethyl)amino]-2-methylbutanoic acid is CCN(Cc1ccccc1)C(C)C(C)C(=O)O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-2-methylbutanoic acid?
The InChIKey is IZVLXOURSPCUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(12(3)11(2)14(16)17)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[benzyl(ethyl)amino]-2-methylbutanoic acid?
3-[benzyl(ethyl)amino]-2-methylbutanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79406218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).