tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate

C17H27N3O2 — CID 103616556

IUPACtert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CN)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-13,18H2,1-3H3
InChIKeyFOMCSHUOASRGHK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 103616556) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID103616556
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CN)cc2)CC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-13,18H2,1-3H3
InChIKeyFOMCSHUOASRGHK-UHFFFAOYSA-N
XLogP2.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
ditert-butyl 7-[[4-[[2,4,4,6,6-pentakis[4-[[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7-triazonan-1-yl]methyl]phenoxy]-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]phenyl]methyl]-1,4,7-triazonane-1,4-dicarboxylate
CID 71661502
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate (CID 103616556) is tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(CN)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FOMCSHUOASRGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-13,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 103616556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).