2-amino-4-(N-ethyl-4-methylanilino)butanoic acid

C13H20N2O2 — CID 63052954

IUPAC2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
SMILESCCN(CCC(N)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O2/c1-3-15(9-8-12(14)13(16)17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17)
InChIKeyJAGJOGSDFQNUTC-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.62
Rot. Bonds6

About 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid

2-amino-4-(N-ethyl-4-methylanilino)butanoic acid (PubChem CID 63052954) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
PubChem CID63052954
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
SMILESCCN(CCC(N)C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O2/c1-3-15(9-8-12(14)13(16)17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17)
InChIKeyJAGJOGSDFQNUTC-UHFFFAOYSA-N
XLogP1.62
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(N-ethylanilino)butanoic acid
CID 63027828
2-amino-4-(N-ethyl-4-fluoroanilino)butanamide
CID 63054688
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
CID 115241256
3-(N-ethyl-4-methylanilino)-1-phenylpropan-1-ol
CID 62613271
2-amino-4-(N-ethyl-2-fluoroanilino)butanoic acid
CID 63054175
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
CID 104501623
1-(2-bromophenyl)-N'-ethyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 63494059
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103773405
1-(4-bromophenyl)-3-(N-ethyl-4-methylanilino)propan-1-ol
CID 63488227
3-(N-ethyl-4-methylanilino)-1-(2-methylphenyl)propan-1-ol
CID 62624022
2-amino-3-[4-(diethylamino)-2-methylphenyl]propanoic acid
CID 170880204

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid?
The IUPAC name of 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid (CID 63052954) is 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid.
What is the SMILES notation for 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid?
The canonical SMILES for 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid is CCN(CCC(N)C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid?
The InChIKey is JAGJOGSDFQNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-15(9-8-12(14)13(16)17)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid?
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(N-ethyl-4-methylanilino)butanoic acid is sourced from PubChem (CID 63052954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).