N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine

C17H30BrN3 — CID 114667269

IUPACN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCCC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C17H30BrN3/c1-12(2)9-19-10-14-7-5-6-8-15(14)17-16(18)11-20-21(17)13(3)4/h11-15,19H,5-10H2,1-4H3
InChIKeyOZMQJUPBTJZYOX-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.75
Rot. Bonds6

About N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine

N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine (PubChem CID 114667269) 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)cyclohexyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
PubChem CID114667269
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCCCC1c1c(Br)cnn1C(C)C
InChIInChI=1S/C17H30BrN3/c1-12(2)9-19-10-14-7-5-6-8-15(14)17-16(18)11-20-21(17)13(3)4/h11-15,19H,5-10H2,1-4H3
InChIKeyOZMQJUPBTJZYOX-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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)cyclohexyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine (CID 114667269) is N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCCCC1c1c(Br)cnn1C(C)C.
What is the InChIKey of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OZMQJUPBTJZYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-12(2)9-19-10-14-7-5-6-8-15(14)17-16(18)11-20-21(17)13(3)4/h11-15,19H,5-10H2,1-4H3.
What are the key properties of N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine?
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohexyl]methyl]-2-methylpropan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.75, 6 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)cyclohexyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114667269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).