[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate

C17H19BrN2O2 — CID 174613945

IUPAC[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)20-16(21)22-11-12-5-4-6-13(7-12)14-8-15(18)10-19-9-14/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyNCDDFAUUHBPEBJ-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.54
Rot. Bonds3

About [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate

[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate (PubChem CID 174613945) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.25 g/mol. Its IUPAC name is [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
PubChem CID174613945
Molecular FormulaC17H19BrN2O2
Molecular Weight363.25 g/mol
Exact Mass362.06
IUPAC Name[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C17H19BrN2O2/c1-17(2,3)20-16(21)22-11-12-5-4-6-13(7-12)14-8-15(18)10-19-9-14/h4-10H,11H2,1-3H3,(H,20,21)
InChIKeyNCDDFAUUHBPEBJ-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 ≤ 500363.25
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[[3-(5-bromo-3-pyridinyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 150617844
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
3-bromo-5-[3-(5-bromo-3-pyridinyl)phenyl]pyridine
CID 58321914
benzyl N-[2-(3-bromophenyl)propan-2-yl]carbamate
CID 58641875
[3-[5-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]phenyl]methyl carbamate
CID 69400057
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
[3-(5-methoxy-3-pyridinyl)phenyl]methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 59708543
3-(5-bromo-3-pyridinyl)aniline
CID 23298104
(3-bromo-2-hydroxyphenyl)methyl N-tert-butylcarbamate
CID 175480142
3-(3-bromophenyl)-5-(chloromethyl)pyridine
CID 165454262
[3-fluoro-4-(hydroxymethyl)phenyl]methyl N-tert-butylcarbamate
CID 174615925
(3-bromo-2-methoxyphenyl)methyl N-tert-butylcarbamate
CID 170157678

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate?
The IUPAC name of [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate (CID 174613945) is [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1cccc(-c2cncc(Br)c2)c1.
What is the InChIKey of [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate?
The InChIKey is NCDDFAUUHBPEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-17(2,3)20-16(21)22-11-12-5-4-6-13(7-12)14-8-15(18)10-19-9-14/h4-10H,11H2,1-3H3,(H,20,21).
What are the key properties of [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate?
[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate has a molecular weight of 363.25 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 [3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 174613945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).