tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate

C14H23N3O2 — CID 57309766

IUPACtert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate
SMILESCC(NCc1cccnc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-11(16-10-12-7-6-8-15-9-12)17(5)13(18)19-14(2,3)4/h6-9,11,16H,10H2,1-5H3
InChIKeyLSVUNNGRNPZVDW-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate

tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate (PubChem CID 57309766) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate
PubChem CID57309766
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate
SMILESCC(NCc1cccnc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-11(16-10-12-7-6-8-15-9-12)17(5)13(18)19-14(2,3)4/h6-9,11,16H,10H2,1-5H3
InChIKeyLSVUNNGRNPZVDW-UHFFFAOYSA-N
XLogP2.38
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate (CID 57309766) is tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate is CC(NCc1cccnc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate?
The InChIKey is LSVUNNGRNPZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-11(16-10-12-7-6-8-15-9-12)17(5)13(18)19-14(2,3)4/h6-9,11,16H,10H2,1-5H3.
What are the key properties of tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate?
tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate has a molecular weight of 265.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[1-(pyridin-3-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 57309766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).