tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate

C17H22N4O2 — CID 121245121

IUPACtert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(N)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-11(19-16(22)23-17(2,3)4)13-10-14(18)20-21-15(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H2,18,20)(H,19,22)
InChIKeyDVOPSLTXDWXHBQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate

tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate (PubChem CID 121245121) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate
PubChem CID121245121
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Nametert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cc(N)nnc1-c1ccccc1
InChIInChI=1S/C17H22N4O2/c1-11(19-16(22)23-17(2,3)4)13-10-14(18)20-21-15(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H2,18,20)(H,19,22)
InChIKeyDVOPSLTXDWXHBQ-UHFFFAOYSA-N
XLogP3.31
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate (CID 121245121) is tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cc(N)nnc1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate?
The InChIKey is DVOPSLTXDWXHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11(19-16(22)23-17(2,3)4)13-10-14(18)20-21-15(13)12-8-6-5-7-9-12/h5-11H,1-4H3,(H2,18,20)(H,19,22).
What are the key properties of tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate?
tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate has a molecular weight of 314.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-amino-3-phenylpyridazin-4-yl)ethyl]carbamate is sourced from PubChem (CID 121245121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).