3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate

C19H25BrN2O3 — CID 142256055

IUPAC3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
SMILESBrc1cncc(OCCc2ccccc2)c1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H12BrNO.C6H13NO2/c14-12-8-13(10-15-9-12)16-7-6-11-4-2-1-3-5-11;1-6(2,3)9-5(8)7-4/h1-5,8-10H,6-7H2;1-4H3,(H,7,8)
InChIKeyGPWNSKFHBUACTH-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.61
Rot. Bonds4

About 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate

3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate (PubChem CID 142256055) has the molecular formula C19H25BrN2O3 and a molecular weight of 409.32 g/mol. Its IUPAC name is 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate.

Molecular Properties

Compound Name3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
PubChem CID142256055
Molecular FormulaC19H25BrN2O3
Molecular Weight409.32 g/mol
Exact Mass408.10
IUPAC Name3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate
SMILESBrc1cncc(OCCc2ccccc2)c1.CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H12BrNO.C6H13NO2/c14-12-8-13(10-15-9-12)16-7-6-11-4-2-1-3-5-11;1-6(2,3)9-5(8)7-4/h1-5,8-10H,6-7H2;1-4H3,(H,7,8)
InChIKeyGPWNSKFHBUACTH-UHFFFAOYSA-N
XLogP4.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-pyridinyl) 3-phenylpropanoate
CID 44583587
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
N-methyl-5-phenylmethoxypyridine-3-carboxamide
CID 123214761
5-(2-pyridin-4-ylethoxy)pyridine-3-carboxylic acid
CID 55256220
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[(5-iodo-3-pyridinyl)oxy]ethyl]carbamate
CID 145472703
5-bromo-N-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]pyridine-3-carboxamide
CID 99873826
tert-butyl 1-[(5-bromo-3-pyridinyl)oxymethyl]azetidin-1-ium-1-carboxylate
CID 22451678
tert-butyl N-[4-[2-nitro-4-(2-phenylethoxy)phenyl]sulfanylphenyl]carbamate
CID 69300360

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate?
The IUPAC name of 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate (CID 142256055) is 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate.
What is the SMILES notation for 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate?
The canonical SMILES for 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate is Brc1cncc(OCCc2ccccc2)c1.CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate?
The InChIKey is GPWNSKFHBUACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO.C6H13NO2/c14-12-8-13(10-15-9-12)16-7-6-11-4-2-1-3-5-11;1-6(2,3)9-5(8)7-4/h1-5,8-10H,6-7H2;1-4H3,(H,7,8).
What are the key properties of 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate?
3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate has a molecular weight of 409.32 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-phenylethoxy)pyridine;tert-butyl N-methylcarbamate is sourced from PubChem (CID 142256055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).