tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate

C17H28BrN3O2 — CID 104857007

IUPACtert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C17H28BrN3O2/c1-5-6-7-15(12-21-16(22)23-17(2,3)4)20-10-13-8-14(18)11-19-9-13/h8-9,11,15,20H,5-7,10,12H2,1-4H3,(H,21,22)
InChIKeyJHLAKEFPMQUGGF-UHFFFAOYSA-N
MW386.33 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate

tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate (PubChem CID 104857007) has the molecular formula C17H28BrN3O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
PubChem CID104857007
Molecular FormulaC17H28BrN3O2
Molecular Weight386.33 g/mol
Exact Mass385.14
IUPAC Nametert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
SMILESCCCCC(CNC(=O)OC(C)(C)C)NCc1cncc(Br)c1
InChIInChI=1S/C17H28BrN3O2/c1-5-6-7-15(12-21-16(22)23-17(2,3)4)20-10-13-8-14(18)11-19-9-13/h8-9,11,15,20H,5-7,10,12H2,1-4H3,(H,21,22)
InChIKeyJHLAKEFPMQUGGF-UHFFFAOYSA-N
XLogP4.02
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(6-methyl-3-pyridinyl)methylamino]hexyl]carbamate
CID 104756511
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
CID 103753203
tert-butyl N-[2-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 103753218
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
tert-butyl N-[2-[(3-aminothiophen-2-yl)methylamino]hexyl]carbamate
CID 107256585
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate (CID 104857007) is tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate is CCCCC(CNC(=O)OC(C)(C)C)NCc1cncc(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate?
The InChIKey is JHLAKEFPMQUGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3O2/c1-5-6-7-15(12-21-16(22)23-17(2,3)4)20-10-13-8-14(18)11-19-9-13/h8-9,11,15,20H,5-7,10,12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate?
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate has a molecular weight of 386.33 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate is sourced from PubChem (CID 104857007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).