(4-aminophenyl) 3-methylpiperazine-1-carboxylate

C12H17N3O2 — CID 142786142

IUPAC(4-aminophenyl) 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Oc2ccc(N)cc2)CCN1
InChIInChI=1S/C12H17N3O2/c1-9-8-15(7-6-14-9)12(16)17-11-4-2-10(13)3-5-11/h2-5,9,14H,6-8,13H2,1H3
InChIKeyVALKWBHBFPVNDM-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.06
Rot. Bonds1

About (4-aminophenyl) 3-methylpiperazine-1-carboxylate

(4-aminophenyl) 3-methylpiperazine-1-carboxylate (PubChem CID 142786142) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (4-aminophenyl) 3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-aminophenyl) 3-methylpiperazine-1-carboxylate
PubChem CID142786142
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(4-aminophenyl) 3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Oc2ccc(N)cc2)CCN1
InChIInChI=1S/C12H17N3O2/c1-9-8-15(7-6-14-9)12(16)17-11-4-2-10(13)3-5-11/h2-5,9,14H,6-8,13H2,1H3
InChIKeyVALKWBHBFPVNDM-UHFFFAOYSA-N
XLogP1.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 3-methylpiperazine-1-carboxylate?
The IUPAC name of (4-aminophenyl) 3-methylpiperazine-1-carboxylate (CID 142786142) is (4-aminophenyl) 3-methylpiperazine-1-carboxylate.
What is the SMILES notation for (4-aminophenyl) 3-methylpiperazine-1-carboxylate?
The canonical SMILES for (4-aminophenyl) 3-methylpiperazine-1-carboxylate is CC1CN(C(=O)Oc2ccc(N)cc2)CCN1.
What is the InChIKey of (4-aminophenyl) 3-methylpiperazine-1-carboxylate?
The InChIKey is VALKWBHBFPVNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-8-15(7-6-14-9)12(16)17-11-4-2-10(13)3-5-11/h2-5,9,14H,6-8,13H2,1H3.
What are the key properties of (4-aminophenyl) 3-methylpiperazine-1-carboxylate?
(4-aminophenyl) 3-methylpiperazine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 142786142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).