tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate

C13H21N3O2 — CID 115695358

IUPACtert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
SMILESCc1ccnc(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-10-5-6-14-11(9-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQTDLIRHBJFJGGE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate

tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate (PubChem CID 115695358) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
PubChem CID115695358
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate
SMILESCc1ccnc(NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H21N3O2/c1-10-5-6-14-11(9-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQTDLIRHBJFJGGE-UHFFFAOYSA-N
XLogP2.33
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate (CID 115695358) is tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate is Cc1ccnc(NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate?
The InChIKey is QTDLIRHBJFJGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-5-6-14-11(9-10)15-7-8-16-12(17)18-13(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate?
tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]carbamate is sourced from PubChem (CID 115695358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).