N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine

C17H30BrN3 — CID 81027565

IUPACN-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
SMILESCCn1nc(C)c(Br)c1CC1CCCCC1CNC(C)C
InChIInChI=1S/C17H30BrN3/c1-5-21-16(17(18)13(4)20-21)10-14-8-6-7-9-15(14)11-19-12(2)3/h12,14-15,19H,5-11H2,1-4H3
InChIKeyONBMEDLFFHHBQH-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.32
Rot. Bonds6

About N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine

N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine (PubChem CID 81027565) has the molecular formula C17H30BrN3 and a molecular weight of 356.35 g/mol. Its IUPAC name is N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
PubChem CID81027565
Molecular FormulaC17H30BrN3
Molecular Weight356.35 g/mol
Exact Mass355.16
IUPAC NameN-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
SMILESCCn1nc(C)c(Br)c1CC1CCCCC1CNC(C)C
InChIInChI=1S/C17H30BrN3/c1-5-21-16(17(18)13(4)20-21)10-14-8-6-7-9-15(14)11-19-12(2)3/h12,14-15,19H,5-11H2,1-4H3
InChIKeyONBMEDLFFHHBQH-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine (CID 81027565) is N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine is CCn1nc(C)c(Br)c1CC1CCCCC1CNC(C)C.
What is the InChIKey of N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine?
The InChIKey is ONBMEDLFFHHBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3/c1-5-21-16(17(18)13(4)20-21)10-14-8-6-7-9-15(14)11-19-12(2)3/h12,14-15,19H,5-11H2,1-4H3.
What are the key properties of N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine?
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine has a molecular weight of 356.35 g/mol, XLogP of 4.32, 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-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 81027565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).