2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine

C16H28ClN3 — CID 106365166

IUPAC2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
SMILESCCC(CC)n1ccc(CNC2CCCCC2CCl)n1
InChIInChI=1S/C16H28ClN3/c1-3-15(4-2)20-10-9-14(19-20)12-18-16-8-6-5-7-13(16)11-17/h9-10,13,15-16,18H,3-8,11-12H2,1-2H3
InChIKeyDTZFIGQHJLKAKP-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.13
Rot. Bonds7

About 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine

2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine (PubChem CID 106365166) has the molecular formula C16H28ClN3 and a molecular weight of 297.87 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
PubChem CID106365166
Molecular FormulaC16H28ClN3
Molecular Weight297.87 g/mol
Exact Mass297.20
IUPAC Name2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
SMILESCCC(CC)n1ccc(CNC2CCCCC2CCl)n1
InChIInChI=1S/C16H28ClN3/c1-3-15(4-2)20-10-9-14(19-20)12-18-16-8-6-5-7-13(16)11-17/h9-10,13,15-16,18H,3-8,11-12H2,1-2H3
InChIKeyDTZFIGQHJLKAKP-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64799094
3-ethyl-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopentan-1-amine
CID 64921580
(1S)-1-cyclohexyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81384939
2,2,3,3-tetramethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopropan-1-amine
CID 79359126
1,1-dioxo-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thian-4-amine
CID 64801230
1,1-dicyclopropyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]methanamine
CID 64800483
3,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclopentan-1-amine
CID 114545880
1-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-2-amine
CID 65024614
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
CID 116638656
[1-cyclohexyl-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]hydrazine
CID 105201952
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 114121565
N-ethyl-3-[(1-pentan-3-ylpyrazol-3-yl)methyl]oxan-4-amine
CID 106469287

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine (CID 106365166) is 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine is CCC(CC)n1ccc(CNC2CCCCC2CCl)n1.
What is the InChIKey of 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine?
The InChIKey is DTZFIGQHJLKAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3/c1-3-15(4-2)20-10-9-14(19-20)12-18-16-8-6-5-7-13(16)11-17/h9-10,13,15-16,18H,3-8,11-12H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine?
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 297.87 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 106365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).