tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate

C17H19BrN2O2 — CID 86664991

IUPACtert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccc(Br)cn2)c1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)15-8-7-14(18)11-19-15/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyYYXLKKCVKGDVLQ-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate

tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate (PubChem CID 86664991) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate
PubChem CID86664991
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Nametert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccc(Br)cn2)c1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)15-8-7-14(18)11-19-15/h4-9,11H,10H2,1-3H3,(H,20,21)
InChIKeyYYXLKKCVKGDVLQ-UHFFFAOYSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(benzylamino)pentyl N-(3-bromo-4-pyridinyl)carbamate
CID 145951391
tert-Butyl 2-(4-(pyridin-2-yl)benzyl)hydrazinecarboxylate
CID 9796325
tert-butyl N-((E)-(4-pyridin-2-ylphenyl)methylideneamino)carbamate
CID 9904297
3-(N-BOC-aminomethyl)-5-bromopyridine
CID 46739290
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine-5-carbamic acid, 10,11-dihydro-, ethyl ester
CID 214748
Tert-butyl 4-(5-bromopyridin-2-yl)piperidine-1-carboxylate
CID 21931358
1,1-Dimethylethyl 2-[[4-(2-pyridinyl)phenyl]methylene]hydrazinecarboxylate
CID 53394985
tert-Butyl N-((4-bromopyridin-2-yl)methyl)carbamate
CID 72212362
rac-tert-butyl N-((1R,2S)-2-(6-bromopyridin-3-yl)cyclopropyl)carbamate
CID 86691195
tert-butyl N-[2-(2-bromopyridin-4-yl)ethyl]carbamate
CID 165935017
tert-Butyl (S)-(1-(3,6-dibromopyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)carbamate
CID 90290190
tert-butyl N-[[5-bromo-2-(trifluoromethyl)-4-pyridinyl]methyl]-N-propan-2-ylcarbamate
CID 162413027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate (CID 86664991) is tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2ccc(Br)cn2)c1.
What is the InChIKey of tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate?
The InChIKey is YYXLKKCVKGDVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)22-16(21)20-10-12-5-4-6-13(9-12)15-8-7-14(18)11-19-15/h4-9,11H,10H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate has a molecular weight of 363.26 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(5-bromo-2-pyridinyl)phenyl]methyl]carbamate is sourced from PubChem (CID 86664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).