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

C17H30ClN3 — CID 81026860

IUPACN-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C17H30ClN3/c1-4-10-19-12-15-9-7-6-8-14(15)11-16-17(18)13(3)20-21(16)5-2/h14-15,19H,4-12H2,1-3H3
InChIKeyAUZXTSAQPQICKE-UHFFFAOYSA-N
MW311.90 g/mol
LogP4.21
Rot. Bonds7

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

N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine (PubChem CID 81026860) has the molecular formula C17H30ClN3 and a molecular weight of 311.90 g/mol. Its IUPAC name is N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
PubChem CID81026860
Molecular FormulaC17H30ClN3
Molecular Weight311.90 g/mol
Exact Mass311.21
IUPAC NameN-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCC1Cc1c(Cl)c(C)nn1CC
InChIInChI=1S/C17H30ClN3/c1-4-10-19-12-15-9-7-6-8-14(15)11-16-17(18)13(3)20-21(16)5-2/h14-15,19H,4-12H2,1-3H3
InChIKeyAUZXTSAQPQICKE-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.90
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]ethanamine
CID 81028702
N-[[2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclopentyl]methyl]cyclopropanamine
CID 81027132
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027565
N-[[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81024685
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-3-amine
CID 83196814
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
CID 106468967
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyloxan-4-amine
CID 106469312
N-[1-(6-bicyclo[3.1.0]hexanyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 104998697
N-[[2-[(2,6-dichlorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027643
[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylamino]cyclopentyl]methanol
CID 106360894
N-[[2-[(2,4,6-trimethylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027836
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-2-one
CID 104679197

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine (CID 81026860) is N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine is CCCNCC1CCCCC1Cc1c(Cl)c(C)nn1CC.
What is the InChIKey of N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine?
The InChIKey is AUZXTSAQPQICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN3/c1-4-10-19-12-15-9-7-6-8-14(15)11-16-17(18)13(3)20-21(16)5-2/h14-15,19H,4-12H2,1-3H3.
What are the key properties of N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine?
N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 81026860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).