tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate

C16H24ClN3O2 — CID 104933388

IUPACtert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2CN)CC1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-11,18H2,1-3H3
InChIKeyHPHUARYJOIYMRB-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.86
Rot. Bonds2

About tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate (PubChem CID 104933388) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
PubChem CID104933388
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Nametert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2CN)CC1
InChIInChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-11,18H2,1-3H3
InChIKeyHPHUARYJOIYMRB-UHFFFAOYSA-N
XLogP2.86
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(aminomethyl)-3-[(3,4-dichlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115650
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-chloro-1-methyl-2-oxospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 138594237
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
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
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate (CID 104933388) is tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2CN)CC1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate?
The InChIKey is HPHUARYJOIYMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)20-9-7-19(8-10-20)14-6-4-5-13(17)12(14)11-18/h4-6H,7-11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).