tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate

C17H27N3O2 — CID 68628215

IUPACtert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(N)cc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13-5-6-15(18)11-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4/h5-6,11H,7-10,12,18H2,1-4H3
InChIKeyQPVJXLQSJZCJCN-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 68628215) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
PubChem CID68628215
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
SMILESCc1ccc(N)cc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27N3O2/c1-13-5-6-15(18)11-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4/h5-6,11H,7-10,12,18H2,1-4H3
InChIKeyQPVJXLQSJZCJCN-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline
CID 68628697
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate
CID 134247951
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate (CID 68628215) is tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate is Cc1ccc(N)cc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is QPVJXLQSJZCJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-13-5-6-15(18)11-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4/h5-6,11H,7-10,12,18H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68628215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).