N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

C14H24BrClN4 — CID 120836581

IUPACN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCc1nn(C)c(CN(C)C2CC3CCC(C2)N3)c1Br.Cl
InChIInChI=1S/C14H23BrN4.ClH/c1-9-14(15)13(19(3)17-9)8-18(2)12-6-10-4-5-11(7-12)16-10;/h10-12,16H,4-8H2,1-3H3;1H
InChIKeyFAMJYMANAKJOPH-UHFFFAOYSA-N
MW363.73 g/mol
LogP2.63
Rot. Bonds3

About N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride

N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (PubChem CID 120836581) has the molecular formula C14H24BrClN4 and a molecular weight of 363.73 g/mol. Its IUPAC name is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.

Molecular Properties

Compound NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
PubChem CID120836581
Molecular FormulaC14H24BrClN4
Molecular Weight363.73 g/mol
Exact Mass362.09
IUPAC NameN-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
SMILESCc1nn(C)c(CN(C)C2CC3CCC(C2)N3)c1Br.Cl
InChIInChI=1S/C14H23BrN4.ClH/c1-9-14(15)13(19(3)17-9)8-18(2)12-6-10-4-5-11(7-12)16-10;/h10-12,16H,4-8H2,1-3H3;1H
InChIKeyFAMJYMANAKJOPH-UHFFFAOYSA-N
XLogP2.63
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The IUPAC name of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride (CID 120836581) is N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride.
What is the SMILES notation for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The canonical SMILES for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is Cc1nn(C)c(CN(C)C2CC3CCC(C2)N3)c1Br.Cl.
What is the InChIKey of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
The InChIKey is FAMJYMANAKJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4.ClH/c1-9-14(15)13(19(3)17-9)8-18(2)12-6-10-4-5-11(7-12)16-10;/h10-12,16H,4-8H2,1-3H3;1H.
What are the key properties of N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride?
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride has a molecular weight of 363.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride is sourced from PubChem (CID 120836581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).