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

C13H20N2O2 — CID 115241256

IUPAC2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)CCC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-10-3-5-11(6-4-10)9-15(2)8-7-12(14)13(16)17/h3-6,12H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyAVTSNWKAZSXBLM-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.23
Rot. Bonds6

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

2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid (PubChem CID 115241256) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
PubChem CID115241256
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid
SMILESCc1ccc(CN(C)CCC(N)C(=O)O)cc1
InChIInChI=1S/C13H20N2O2/c1-10-3-5-11(6-4-10)9-15(2)8-7-12(14)13(16)17/h3-6,12H,7-9,14H2,1-2H3,(H,16,17)
InChIKeyAVTSNWKAZSXBLM-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
3-[methyl-[(4-methylphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 62612269
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2R)-2-amino-3-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141383
2-[methyl-[3-[methyl-[(4-methylphenyl)methyl]amino]propyl]amino]acetic acid
CID 155421471
N'-[(4-chlorophenyl)methyl]-N'-methyl-1-(4-methylphenyl)propane-1,3-diamine
CID 62617601
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
3-methoxy-N-methyl-N-[(4-methylphenyl)methyl]butan-1-amine
CID 123976999
tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615
1-(4-fluorophenyl)-3-[methyl-[(4-methylphenyl)methyl]amino]propan-1-ol
CID 62645449

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The IUPAC name of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid (CID 115241256) is 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid.
What is the SMILES notation for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The canonical SMILES for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid is Cc1ccc(CN(C)CCC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid?
The InChIKey is AVTSNWKAZSXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-3-5-11(6-4-10)9-15(2)8-7-12(14)13(16)17/h3-6,12H,7-9,14H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid?
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]butanoic acid is sourced from PubChem (CID 115241256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).