4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid

C15H23N3O3 — CID 154467335

IUPAC4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(N)cc2C(C)(C)O)CCN1C(=O)O
InChIInChI=1S/C15H23N3O3/c1-10-9-17(6-7-18(10)14(19)20)13-5-4-11(16)8-12(13)15(2,3)21/h4-5,8,10,21H,6-7,9,16H2,1-3H3,(H,19,20)
InChIKeyLUZUZQVNGMNUHK-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.68
Rot. Bonds2

About 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid

4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154467335) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID154467335
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid
SMILESCC1CN(c2ccc(N)cc2C(C)(C)O)CCN1C(=O)O
InChIInChI=1S/C15H23N3O3/c1-10-9-17(6-7-18(10)14(19)20)13-5-4-11(16)8-12(13)15(2,3)21/h4-5,8,10,21H,6-7,9,16H2,1-3H3,(H,19,20)
InChIKeyLUZUZQVNGMNUHK-UHFFFAOYSA-N
XLogP1.68
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid (CID 154467335) is 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid is CC1CN(c2ccc(N)cc2C(C)(C)O)CCN1C(=O)O.
What is the InChIKey of 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is LUZUZQVNGMNUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-10-9-17(6-7-18(10)14(19)20)13-5-4-11(16)8-12(13)15(2,3)21/h4-5,8,10,21H,6-7,9,16H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid?
4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154467335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).