tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate

C17H27N3O2 — CID 70581857

IUPACtert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
SMILESCc1c(N)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C17H27N3O2/c1-12-13(2)15(7-6-14(12)18)19-8-10-20(11-9-19)16(21)22-17(3,4)5/h6-7H,8-11,18H2,1-5H3
InChIKeySRDUDNUJKZFVOV-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate (PubChem CID 70581857) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
PubChem CID70581857
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
SMILESCc1c(N)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C17H27N3O2/c1-12-13(2)15(7-6-14(12)18)19-8-10-20(11-9-19)16(21)22-17(3,4)5/h6-7H,8-11,18H2,1-5H3
InChIKeySRDUDNUJKZFVOV-UHFFFAOYSA-N
XLogP2.94
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.94
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

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CID 114518325
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tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
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tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
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tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate
CID 169178187
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate (CID 70581857) is tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate is Cc1c(N)ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate?
The InChIKey is SRDUDNUJKZFVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-13(2)15(7-6-14(12)18)19-8-10-20(11-9-19)16(21)22-17(3,4)5/h6-7H,8-11,18H2,1-5H3.
What are the key properties of tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.94, 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-2,3-dimethylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 70581857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).