N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine

C16H28BrN3 — CID 114667403

IUPACN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)CC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H28BrN3/c1-5-18-9-13-7-6-12(4)8-14(13)16-15(17)10-19-20(16)11(2)3/h10-14,18H,5-9H2,1-4H3
InChIKeyXCQSJNYPGTXZAO-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.36
Rot. Bonds5

About N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine

N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine (PubChem CID 114667403) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine
PubChem CID114667403
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)CC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C16H28BrN3/c1-5-18-9-13-7-6-12(4)8-14(13)16-15(17)10-19-20(16)11(2)3/h10-14,18H,5-9H2,1-4H3
InChIKeyXCQSJNYPGTXZAO-UHFFFAOYSA-N
XLogP4.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine
CID 114667559
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 114667269
N-[[4-methyl-2-(1-methylpyrazol-4-yl)cyclohexyl]methyl]ethanamine
CID 81032019
N-[[2-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclopentyl]methyl]ethanamine
CID 114667107
N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 114667530
2-(4-bromo-1-ethylpyrazol-5-yl)-4-methylcyclohexan-1-amine
CID 114666425
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
N-[[4-methyl-2-(6-methyl-3-pyridinyl)cyclohexyl]methyl]ethanamine
CID 81031650
N-[[2-(4-bromo-1-propylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 114667267
N-[[2-(4-bromo-1-methylpyrazol-5-yl)-4-propylcyclohexyl]methyl]propan-2-amine
CID 114667511
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 114667419
1-[2-(4-bromo-1-methylpyrazol-5-yl)-4-ethylcyclohexyl]-N-methylmethanamine
CID 114667461

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine (CID 114667403) is N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)CC1c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine?
The InChIKey is XCQSJNYPGTXZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-18-9-13-7-6-12(4)8-14(13)16-15(17)10-19-20(16)11(2)3/h10-14,18H,5-9H2,1-4H3.
What are the key properties of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine?
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine has a molecular weight of 342.33 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 114667403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).