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

C17H30BrN3 — CID 114667559

IUPACN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C17H30BrN3/c1-6-19-10-13-7-8-17(4,5)9-14(13)16-15(18)11-20-21(16)12(2)3/h11-14,19H,6-10H2,1-5H3
InChIKeyOELAMAQAUBHPAF-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.75
Rot. Bonds5

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

N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine (PubChem CID 114667559) has the molecular formula C17H30BrN3 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine
PubChem CID114667559
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine
SMILESCCNCC1CCC(C)(C)CC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C17H30BrN3/c1-6-19-10-13-7-8-17(4,5)9-14(13)16-15(18)11-20-21(16)12(2)3/h11-14,19H,6-10H2,1-5H3
InChIKeyOELAMAQAUBHPAF-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine (CID 114667559) is N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine is CCNCC1CCC(C)(C)CC1c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
The InChIKey is OELAMAQAUBHPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-6-19-10-13-7-8-17(4,5)9-14(13)16-15(18)11-20-21(16)12(2)3/h11-14,19H,6-10H2,1-5H3.
What are the key properties of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine?
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4,4-dimethylcyclohexyl]methyl]ethanamine has a molecular weight of 356.35 g/mol, XLogP of 4.75, 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)-4,4-dimethylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 114667559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).