tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate

C12H24N4O2 — CID 69306673

IUPACtert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N1CCC(CN)CC1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-10(14)16-6-4-9(8-13)5-7-16/h9H,4-8,13H2,1-3H3,(H2,14,15,17)
InChIKeyWANOACLWTJGHKX-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.91
Rot. Bonds1

About tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate

tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate (PubChem CID 69306673) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
PubChem CID69306673
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Nametert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)N1CCC(CN)CC1
InChIInChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-10(14)16-6-4-9(8-13)5-7-16/h9H,4-8,13H2,1-3H3,(H2,14,15,17)
InChIKeyWANOACLWTJGHKX-UHFFFAOYSA-N
XLogP0.91
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate (CID 69306673) is tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)N1CCC(CN)CC1.
What is the InChIKey of tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
The InChIKey is WANOACLWTJGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-12(2,3)18-11(17)15-10(14)16-6-4-9(8-13)5-7-16/h9H,4-8,13H2,1-3H3,(H2,14,15,17).
What are the key properties of tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate?
tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate has a molecular weight of 256.35 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[4-(aminomethyl)piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 69306673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).