3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid

C12H19N3O2 — CID 155179065

IUPAC3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(CCC(=O)O)c(C)c1N
InChIInChI=1S/C12H19N3O2/c1-3-15(14)10-6-4-9(5-7-11(16)17)8(2)12(10)13/h4,6H,3,5,7,13-14H2,1-2H3,(H,16,17)
InChIKeyPLRBUPQYGBTDKK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.29
Rot. Bonds5

About 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid

3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid (PubChem CID 155179065) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid
PubChem CID155179065
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid
SMILESCCN(N)c1ccc(CCC(=O)O)c(C)c1N
InChIInChI=1S/C12H19N3O2/c1-3-15(14)10-6-4-9(5-7-11(16)17)8(2)12(10)13/h4,6H,3,5,7,13-14H2,1-2H3,(H,16,17)
InChIKeyPLRBUPQYGBTDKK-UHFFFAOYSA-N
XLogP1.29
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid (CID 155179065) is 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid is CCN(N)c1ccc(CCC(=O)O)c(C)c1N.
What is the InChIKey of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid?
The InChIKey is PLRBUPQYGBTDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-15(14)10-6-4-9(5-7-11(16)17)8(2)12(10)13/h4,6H,3,5,7,13-14H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid?
3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 155179065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).