tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate

C16H26N4O2 — CID 131732196

IUPACtert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN)c(N)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-17)14(18)10-13/h4-5,10H,6-9,11,17-18H2,1-3H3
InChIKeyYDRFNIIMIHXXRO-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate (PubChem CID 131732196) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
PubChem CID131732196
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CN)c(N)c2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-17)14(18)10-13/h4-5,10H,6-9,11,17-18H2,1-3H3
InChIKeyYDRFNIIMIHXXRO-UHFFFAOYSA-N
XLogP1.78
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate (CID 131732196) is tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CN)c(N)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is YDRFNIIMIHXXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)13-5-4-12(11-17)14(18)10-13/h4-5,10H,6-9,11,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 131732196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).