tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate

C16H25Br2N3O2 — CID 107246256

IUPACtert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1ncc(Br)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25Br2N3O2/c1-5-7-21(15(22)23-16(2,3)4)8-6-19-11-14-13(18)9-12(17)10-20-14/h9-10,19H,5-8,11H2,1-4H3
InChIKeyUBAUXHMGNHPSBH-UHFFFAOYSA-N
MW451.20 g/mol
LogP4.34
Rot. Bonds7

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

tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate (PubChem CID 107246256) 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]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
PubChem CID107246256
Molecular FormulaC16H25Br2N3O2
Molecular Weight451.20 g/mol
Exact Mass449.03
IUPAC Nametert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1ncc(Br)cc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C16H25Br2N3O2/c1-5-7-21(15(22)23-16(2,3)4)8-6-19-11-14-13(18)9-12(17)10-20-14/h9-10,19H,5-8,11H2,1-4H3
InChIKeyUBAUXHMGNHPSBH-UHFFFAOYSA-N
XLogP4.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
CID 107246033
2-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethoxy]acetamide
CID 106236398
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate (CID 107246256) is tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate is CCCN(CCNCc1ncc(Br)cc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate?
The InChIKey is UBAUXHMGNHPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2N3O2/c1-5-7-21(15(22)23-16(2,3)4)8-6-19-11-14-13(18)9-12(17)10-20-14/h9-10,19H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate has a molecular weight of 451.20 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 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]ethyl]-N-propylcarbamate is sourced from PubChem (CID 107246256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).