2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid

C13H19N3O2 — CID 154265851

IUPAC2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-15-5-6-16(13(17)18)12(9-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,17,18)
InChIKeyXXGYQLUXYUAHBS-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.11
Rot. Bonds2

About 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid

2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid (PubChem CID 154265851) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
PubChem CID154265851
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(Cc2cccc(N)c2)C1
InChIInChI=1S/C13H19N3O2/c1-15-5-6-16(13(17)18)12(9-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,17,18)
InChIKeyXXGYQLUXYUAHBS-UHFFFAOYSA-N
XLogP1.11
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzyl-4-methylpiperazin-1-yl)ethanone
CID 59474156
2-(3-aminophenyl)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 114085754
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-(3-aminobenzoyl)-4-methylpiperazine-2-carboxylic acid
CID 142180497
3-[(4-methylpiperazin-1-yl)sulfonylmethyl]aniline
CID 43255651
(3-aminophenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103814619
1,5-bis(3-aminophenyl)-2,4-bis(4-methylpiperazin-1-yl)pentan-3-one
CID 150594830
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(4-aminophenyl)-[2-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 141370484

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid (CID 154265851) is 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)C(Cc2cccc(N)c2)C1.
What is the InChIKey of 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid?
The InChIKey is XXGYQLUXYUAHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-15-5-6-16(13(17)18)12(9-15)8-10-3-2-4-11(14)7-10/h2-4,7,12H,5-6,8-9,14H2,1H3,(H,17,18).
What are the key properties of 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid?
2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl]-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154265851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).