tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate

C16H25Br2N3O2 — CID 107253827

IUPACtert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ncc(Br)cc1Br
InChIInChI=1S/C16H25Br2N3O2/c1-5-6-12(9-21-15(22)23-16(2,3)4)19-10-14-13(18)7-11(17)8-20-14/h7-8,12,19H,5-6,9-10H2,1-4H3,(H,21,22)
InChIKeyBNJJLEMLULEUGK-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.39
Rot. Bonds7

About tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate

tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate (PubChem CID 107253827) has the molecular formula C16H25Br2N3O2 and a molecular weight of 451.20 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
PubChem CID107253827
Molecular FormulaC16H25Br2N3O2
Molecular Weight451.20 g/mol
Exact Mass449.03
IUPAC Nametert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ncc(Br)cc1Br
InChIInChI=1S/C16H25Br2N3O2/c1-5-6-12(9-21-15(22)23-16(2,3)4)19-10-14-13(18)7-11(17)8-20-14/h7-8,12,19H,5-6,9-10H2,1-4H3,(H,21,22)
InChIKeyBNJJLEMLULEUGK-UHFFFAOYSA-N
XLogP4.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253580
tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
CID 103753203
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581
tert-butyl N-[2-[(4-methyl-1,3-thiazol-5-yl)methylamino]pentyl]carbamate
CID 107253463
tert-butyl N-[2-[(3-propylimidazol-4-yl)methylamino]pentyl]carbamate
CID 107253763
tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate (CID 107253827) is tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1ncc(Br)cc1Br.
What is the InChIKey of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate?
The InChIKey is BNJJLEMLULEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2N3O2/c1-5-6-12(9-21-15(22)23-16(2,3)4)19-10-14-13(18)7-11(17)8-20-14/h7-8,12,19H,5-6,9-10H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate has a molecular weight of 451.20 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).