2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid

C14H21NO2 — CID 115220894

IUPAC2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccccc1CCNCCC(C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-11-5-3-4-6-13(11)8-10-15-9-7-12(2)14(16)17/h3-6,12,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyYRBFNFNZCVFUGO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.24
Rot. Bonds7

About 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid

2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid (PubChem CID 115220894) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
PubChem CID115220894
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid
SMILESCc1ccccc1CCNCCC(C)C(=O)O
InChIInChI=1S/C14H21NO2/c1-11-5-3-4-6-13(11)8-10-15-9-7-12(2)14(16)17/h3-6,12,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyYRBFNFNZCVFUGO-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-[2-(2-methylphenyl)ethyl]butane-1,4-diamine
CID 115203419
2-methyl-3-[methyl-[2-(2-methylphenyl)ethylcarbamoyl]amino]propanoic acid
CID 79757557
5-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 103256373
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
2-methyl-3-(methylamino)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79749486
3-chloro-2-methyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 79762696
4-[2-(2-methylphenyl)ethylamino]pentanoic acid
CID 79762866
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
(2R)-2-chloro-N-[2-(2-methylphenyl)ethyl]propanamide
CID 51921905
4-[(2-hydroxy-2-phenylacetyl)amino]-2-methylbutanoic acid
CID 80539222
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
1-methyl-3-[2-(2-methylphenyl)ethyl]-1-(1-phenylethyl)urea
CID 18144066

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid (CID 115220894) is 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid is Cc1ccccc1CCNCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
The InChIKey is YRBFNFNZCVFUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11-5-3-4-6-13(11)8-10-15-9-7-12(2)14(16)17/h3-6,12,15H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid?
2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2-methylphenyl)ethylamino]butanoic acid is sourced from PubChem (CID 115220894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).