1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine

C16H27BrN4 — CID 114660210

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
SMILESCNC(c1c(Br)cnn1C(C)C)C1CC2CCC(C1)N2C
InChIInChI=1S/C16H27BrN4/c1-10(2)21-16(14(17)9-19-21)15(18-3)11-7-12-5-6-13(8-11)20(12)4/h9-13,15,18H,5-8H2,1-4H3
InChIKeyCNYOHHUHTHMRPK-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine (PubChem CID 114660210) has the molecular formula C16H27BrN4 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
PubChem CID114660210
Molecular FormulaC16H27BrN4
Molecular Weight355.32 g/mol
Exact Mass354.14
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
SMILESCNC(c1c(Br)cnn1C(C)C)C1CC2CCC(C1)N2C
InChIInChI=1S/C16H27BrN4/c1-10(2)21-16(14(17)9-19-21)15(18-3)11-7-12-5-6-13(8-11)20(12)4/h9-13,15,18H,5-8H2,1-4H3
InChIKeyCNYOHHUHTHMRPK-UHFFFAOYSA-N
XLogP3.36
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 114649211
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-1-(3-ethylcyclohexyl)-N-methylmethanamine
CID 114655618
[3-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105336967
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,2-difluoro-N-methylethanamine
CID 103517138
N-[(4-bromo-1-methylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 114660219
1-(5-bromo-3-methyltriazol-4-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 106462912
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(4-propan-2-ylcyclohexyl)methanamine
CID 114655530
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 114642283
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-cyclopentylethanol
CID 115835453
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-2-yl]cyclopropanamine
CID 114662979

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine (CID 114660210) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine is CNC(c1c(Br)cnn1C(C)C)C1CC2CCC(C1)N2C.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine?
The InChIKey is CNYOHHUHTHMRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4/c1-10(2)21-16(14(17)9-19-21)15(18-3)11-7-12-5-6-13(8-11)20(12)4/h9-13,15,18H,5-8H2,1-4H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine has a molecular weight of 355.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine is sourced from PubChem (CID 114660210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).