N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine

C17H31N3 — CID 81031245

IUPACN-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine
SMILESCCn1nccc1C1CC(C)(C)CCC1CNC(C)C
InChIInChI=1S/C17H31N3/c1-6-20-16(8-10-19-20)15-11-17(4,5)9-7-14(15)12-18-13(2)3/h8,10,13-15,18H,6-7,9,11-12H2,1-5H3
InChIKeyOWJGGYFHZYASOW-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.81
Rot. Bonds5

About N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine

N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine (PubChem CID 81031245) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine
PubChem CID81031245
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC NameN-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine
SMILESCCn1nccc1C1CC(C)(C)CCC1CNC(C)C
InChIInChI=1S/C17H31N3/c1-6-20-16(8-10-19-20)15-11-17(4,5)9-7-14(15)12-18-13(2)3/h8,10,13-15,18H,6-7,9,11-12H2,1-5H3
InChIKeyOWJGGYFHZYASOW-UHFFFAOYSA-N
XLogP3.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine (CID 81031245) is N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine is CCn1nccc1C1CC(C)(C)CCC1CNC(C)C.
What is the InChIKey of N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine?
The InChIKey is OWJGGYFHZYASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-6-20-16(8-10-19-20)15-11-17(4,5)9-7-14(15)12-18-13(2)3/h8,10,13-15,18H,6-7,9,11-12H2,1-5H3.
What are the key properties of N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine?
N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine has a molecular weight of 277.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-ethylpyrazol-3-yl)-4,4-dimethylcyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 81031245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).