2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid

C13H20N2O2 — CID 115240689

IUPAC2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
SMILESCc1cc(C)c(CNCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O2/c1-8-4-10(3)11(5-9(8)2)6-15-7-12(14)13(16)17/h4-5,12,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyYWBOIVAAJWGZSB-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.11
Rot. Bonds5

About 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid

2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid (PubChem CID 115240689) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
PubChem CID115240689
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid
SMILESCc1cc(C)c(CNCC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O2/c1-8-4-10(3)11(5-9(8)2)6-15-7-12(14)13(16)17/h4-5,12,15H,6-7,14H2,1-3H3,(H,16,17)
InChIKeyYWBOIVAAJWGZSB-UHFFFAOYSA-N
XLogP1.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
2-amino-3-[2-(2,4,5-trimethylphenyl)ethylamino]propanoic acid
CID 115240850
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
1-N-[(2,4,5-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196543
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
2-amino-3-[(2-methoxy-5-propan-2-ylphenyl)methylamino]propanoic acid
CID 115240663
2-amino-3-[(5-ethyl-2-methoxyphenyl)methylamino]propanoic acid
CID 115240677
2-amino-3-[(3-ethyl-4-methoxyphenyl)methylamino]propanoic acid
CID 115240676
methyl 2-[(2,4,5-trimethylphenyl)methylamino]propanoate
CID 60781980
2-amino-3-[(3,4-dimethoxyphenyl)methylamino]propanoic acid
CID 64583436

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid (CID 115240689) is 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid is Cc1cc(C)c(CNCC(N)C(=O)O)cc1C.
What is the InChIKey of 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
The InChIKey is YWBOIVAAJWGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8-4-10(3)11(5-9(8)2)6-15-7-12(14)13(16)17/h4-5,12,15H,6-7,14H2,1-3H3,(H,16,17).
What are the key properties of 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid?
2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2,4,5-trimethylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115240689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).