tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate

C16H25N3O2 — CID 44522398

IUPACtert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H25N3O2/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11H,7-10,17H2,1-4H3
InChIKeyVVQHZVVDJPYECU-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate (PubChem CID 44522398) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate
PubChem CID44522398
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H25N3O2/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11H,7-10,17H2,1-4H3
InChIKeyVVQHZVVDJPYECU-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate (CID 44522398) is tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate?
The InChIKey is VVQHZVVDJPYECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4/h5-6,11H,7-10,17H2,1-4H3.
What are the key properties of tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate has a molecular weight of 291.40 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 44522398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).