N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine

C16H28ClN3 — CID 114667419

IUPACN-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1c(Cl)cnn1CC
InChIInChI=1S/C16H28ClN3/c1-4-8-18-10-13-7-6-12(3)9-14(13)16-15(17)11-19-20(16)5-2/h11-14,18H,4-10H2,1-3H3
InChIKeyJBFCYTKJEPKJKK-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.08
Rot. Bonds6

About N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 114667419) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID114667419
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC NameN-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1c1c(Cl)cnn1CC
InChIInChI=1S/C16H28ClN3/c1-4-8-18-10-13-7-6-12(3)9-14(13)16-15(17)11-19-20(16)5-2/h11-14,18H,4-10H2,1-3H3
InChIKeyJBFCYTKJEPKJKK-UHFFFAOYSA-N
XLogP4.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-chloro-1-propylpyrazol-5-yl)-4-methylcyclohexyl]methyl]cyclopropanamine
CID 114667437
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cyclohexyl]methyl]cyclopropanamine
CID 114667254
N-[[2-(2,5-dichlorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81032114
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cycloheptyl]methyl]cyclopropanamine
CID 114667373
N-[[2-(3,5-difluorophenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031514
2-(4-bromo-1-ethylpyrazol-5-yl)-4-methylcyclohexan-1-amine
CID 114666425
N-[[2-(3-bromothiophen-2-yl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81031360
N-[[2-(2-ethylpyrazol-3-yl)-4-propan-2-ylcyclohexyl]methyl]propan-1-amine
CID 81025718
2-(1-ethyl-4-methoxypyrazol-5-yl)-4-methylcyclohexan-1-amine
CID 114666430
N-[[2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methylcyclohexyl]methyl]ethanamine
CID 114667403
N-[[2-(5-chloro-2-methoxyphenyl)-4-methylcyclohexyl]methyl]propan-1-amine
CID 81034269
N-[[4-methyl-2-(1-methylpyrazol-4-yl)cyclohexyl]methyl]ethanamine
CID 81032019

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine (CID 114667419) is N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1c1c(Cl)cnn1CC.
What is the InChIKey of N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is JBFCYTKJEPKJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-4-8-18-10-13-7-6-12(3)9-14(13)16-15(17)11-19-20(16)5-2/h11-14,18H,4-10H2,1-3H3.
What are the key properties of N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 297.87 g/mol, XLogP of 4.08, 6 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-ethylpyrazol-5-yl)-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 114667419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).