4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid

C11H14ClN3O2 — CID 67441822

IUPAC4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
SMILESNc1ccc(N2CCN(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2/c12-9-7-8(13)1-2-10(9)14-3-5-15(6-4-14)11(16)17/h1-2,7H,3-6,13H2,(H,16,17)
InChIKeyPWHKKPVFMUGUJF-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.72
Rot. Bonds1

About 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid

4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid (PubChem CID 67441822) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
PubChem CID67441822
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
SMILESNc1ccc(N2CCN(C(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C11H14ClN3O2/c12-9-7-8(13)1-2-10(9)14-3-5-15(6-4-14)11(16)17/h1-2,7H,3-6,13H2,(H,16,17)
InChIKeyPWHKKPVFMUGUJF-UHFFFAOYSA-N
XLogP1.72
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3165141
1-[4-(4-amino-2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 894959
4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
4-(2-chlorophenyl)-1,4-diazepane-1-carboxylic acid
CID 134498265
5-amino-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784713
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
CID 141138614
4-(4-amino-2-chlorophenyl)piperazine-2,6-dione
CID 66083498
4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
CID 130302997
4-(2-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylic acid
CID 118063077
4-(6-amino-3,5-dichloro-2-pyridinyl)piperazine-1-carboxylic acid
CID 123681527
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid (CID 67441822) is 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid is Nc1ccc(N2CCN(C(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid?
The InChIKey is PWHKKPVFMUGUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c12-9-7-8(13)1-2-10(9)14-3-5-15(6-4-14)11(16)17/h1-2,7H,3-6,13H2,(H,16,17).
What are the key properties of 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid?
4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid has a molecular weight of 255.70 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 67441822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).