tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate

C15H21Cl2N3O2 — CID 18007686

IUPACtert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(N)cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3
InChIKeyDBUPTHKFVLFLKF-UHFFFAOYSA-N
MW346.26 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate (PubChem CID 18007686) has the molecular formula C15H21Cl2N3O2 and a molecular weight of 346.26 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
PubChem CID18007686
Molecular FormulaC15H21Cl2N3O2
Molecular Weight346.26 g/mol
Exact Mass345.10
IUPAC Nametert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(N)cc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3
InChIKeyDBUPTHKFVLFLKF-UHFFFAOYSA-N
XLogP3.63
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 53.63
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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Related Compounds

tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazine-1-carboxylate;6-chloro-2,3-dihydro-1,4-benzodioxin-5-amine
CID 118064922
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate (CID 18007686) is tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Cl)cc(N)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate?
The InChIKey is DBUPTHKFVLFLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O2/c1-15(2,3)22-14(21)20-6-4-19(5-7-20)13-11(16)8-10(18)9-12(13)17/h8-9H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate has a molecular weight of 346.26 g/mol, XLogP of 3.63, 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-2,6-dichlorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 18007686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).