4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine

C22H27BrN2O — CID 142430465

IUPAC4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
SMILESCOc1ccc(C23CCC(CNc4cc(Br)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C22H27BrN2O/c1-16-13-17(3-4-19(16)26-2)22-9-6-21(7-10-22,8-11-22)15-25-20-14-18(23)5-12-24-20/h3-5,12-14H,6-11,15H2,1-2H3,(H,24,25)
InChIKeyJMEZWNMQAWYTBO-UHFFFAOYSA-N
MW415.38 g/mol
LogP5.87
Rot. Bonds5

About 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine

4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine (PubChem CID 142430465) has the molecular formula C22H27BrN2O and a molecular weight of 415.38 g/mol. Its IUPAC name is 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
PubChem CID142430465
Molecular FormulaC22H27BrN2O
Molecular Weight415.38 g/mol
Exact Mass414.13
IUPAC Name4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine
SMILESCOc1ccc(C23CCC(CNc4cc(Br)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C22H27BrN2O/c1-16-13-17(3-4-19(16)26-2)22-9-6-21(7-10-22,8-11-22)15-25-20-14-18(23)5-12-24-20/h3-5,12-14H,6-11,15H2,1-2H3,(H,24,25)
InChIKeyJMEZWNMQAWYTBO-UHFFFAOYSA-N
XLogP5.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.38
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine with MolForge

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Related Compounds

N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-6-(1-propan-2-ylpyrazol-4-yl)pyrazin-2-amine
CID 146510669
ethanimine;1-ethyl-4-(4-methoxy-3-methylphenyl)bicyclo[2.2.2]octane
CID 142430314
5-bromo-N-[(4-methoxy-3-methylphenyl)methyl]pyridin-2-amine
CID 115146650
N-(3-bromo-5-chlorophenyl)-3-ethyl-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridine-4-carboxamide
CID 156762741
5-bromo-N-[2-(4-methoxy-3-methylphenyl)ethyl]pyridin-2-amine
CID 115146811
N-(4-bromo-2-pyridinyl)-3,4-dimethoxybenzamide
CID 102674424
N-(4-bromo-2-pyridinyl)-4-methoxy-N,3-dimethylbenzamide
CID 115274344
N-[[4-(4-ethyl-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-3-methylaniline
CID 142430349
4-(1-ethylcyclopentyl)-1-methoxy-2-methylbenzene
CID 143033175
N-[4-(1-tert-butylpyrazol-4-yl)pyrimidin-2-yl]-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 146514755
1-(4-bromo-2-pyridinyl)-3-(3,4-dimethoxyphenyl)urea
CID 108866306
3-bromo-N-(4-bromo-2-pyridinyl)-4-methoxybenzenesulfonamide
CID 102671955

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The IUPAC name of 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine (CID 142430465) is 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine is COc1ccc(C23CCC(CNc4cc(Br)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
The InChIKey is JMEZWNMQAWYTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O/c1-16-13-17(3-4-19(16)26-2)22-9-6-21(7-10-22,8-11-22)15-25-20-14-18(23)5-12-24-20/h3-5,12-14H,6-11,15H2,1-2H3,(H,24,25).
What are the key properties of 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine?
4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine has a molecular weight of 415.38 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]pyridin-2-amine is sourced from PubChem (CID 142430465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).