2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine

C13H22ClN3 — CID 106365346

IUPAC2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
SMILESCn1cc(CCNC2CCCCC2CCl)cn1
InChIInChI=1S/C13H22ClN3/c1-17-10-11(9-16-17)6-7-15-13-5-3-2-4-12(13)8-14/h9-10,12-13,15H,2-8H2,1H3
InChIKeyPLDWIFNVGCKQTB-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.35
Rot. Bonds5

About 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine

2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine (PubChem CID 106365346) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
PubChem CID106365346
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
SMILESCn1cc(CCNC2CCCCC2CCl)cn1
InChIInChI=1S/C13H22ClN3/c1-17-10-11(9-16-17)6-7-15-13-5-3-2-4-12(13)8-14/h9-10,12-13,15H,2-8H2,1H3
InChIKeyPLDWIFNVGCKQTB-UHFFFAOYSA-N
XLogP2.35
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.35
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-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365328
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 80682556
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
2-[(1-methylpyrazol-4-yl)methyl]-N-propylcyclopentan-1-amine
CID 62127989
2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]-N-propylcycloheptan-1-amine
CID 62610535
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
N-[2-(1-methylpyrazol-4-yl)ethyl]oxetan-3-amine
CID 80683078
N-[[2-[2-(1-methylpyrazol-4-yl)ethyl]cycloheptyl]methyl]cyclopropanamine
CID 103020041
N-[2-(1-methylpyrazol-4-yl)ethyl]thiolan-3-amine
CID 80682977
N-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cycloheptan-1-amine
CID 62610534
2-[(1-methylpyrazol-4-yl)methylamino]cyclohexane-1-carbonitrile
CID 62741701
N-[[2-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexyl]methyl]ethanamine
CID 103019952

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine (CID 106365346) is 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine is Cn1cc(CCNC2CCCCC2CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine?
The InChIKey is PLDWIFNVGCKQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-17-10-11(9-16-17)6-7-15-13-5-3-2-4-12(13)8-14/h9-10,12-13,15H,2-8H2,1H3.
What are the key properties of 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine?
2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 106365346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).