2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

C13H23ClN4 — CID 114179284

IUPAC2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCC(C)n1ncnc1CNC1CCCCC1CCl
InChIInChI=1S/C13H23ClN4/c1-10(2)18-13(16-9-17-18)8-15-12-6-4-3-5-11(12)7-14/h9-12,15H,3-8H2,1-2H3
InChIKeyPQUFZNXORBDIEQ-UHFFFAOYSA-N
MW270.81 g/mol
LogP2.75
Rot. Bonds5

About 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine

2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (PubChem CID 114179284) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
PubChem CID114179284
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC Name2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine
SMILESCC(C)n1ncnc1CNC1CCCCC1CCl
InChIInChI=1S/C13H23ClN4/c1-10(2)18-13(16-9-17-18)8-15-12-6-4-3-5-11(12)7-14/h9-12,15H,3-8H2,1-2H3
InChIKeyPQUFZNXORBDIEQ-UHFFFAOYSA-N
XLogP2.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopentan-1-amine
CID 106364982
[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cycloheptyl]methanamine
CID 81010403
1,3-dimethyl-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidin-4-amine
CID 114503443
2-methyl-N-[[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclopentyl]methyl]propan-2-amine
CID 81026838
[(1S,2R)-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]cyclohexyl]methanol
CID 99609979
2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365328
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81009190
N-[[2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81016803
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
N-[2-methyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]cyclobutanamine
CID 114899121
2-(chloromethyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 106365166
[2-[(5-chloro-1-methylimidazol-2-yl)methylamino]cyclohexyl]methanol
CID 113442476

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine (CID 114179284) is 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is CC(C)n1ncnc1CNC1CCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
The InChIKey is PQUFZNXORBDIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-10(2)18-13(16-9-17-18)8-15-12-6-4-3-5-11(12)7-14/h9-12,15H,3-8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine?
2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine has a molecular weight of 270.81 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 114179284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).