2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine

C13H22ClN3 — CID 106365342

IUPAC2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
SMILESCCn1cc(CNC2CCCCC2CCl)cn1
InChIInChI=1S/C13H22ClN3/c1-2-17-10-11(9-16-17)8-15-13-6-4-3-5-12(13)7-14/h9-10,12-13,15H,2-8H2,1H3
InChIKeyQVBLHPOJPVQHAP-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.79
Rot. Bonds5

About 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine

2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine (PubChem CID 106365342) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
PubChem CID106365342
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
SMILESCCn1cc(CNC2CCCCC2CCl)cn1
InChIInChI=1S/C13H22ClN3/c1-2-17-10-11(9-16-17)8-15-13-6-4-3-5-12(13)7-14/h9-10,12-13,15H,2-8H2,1H3
InChIKeyQVBLHPOJPVQHAP-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
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-[(1-ethylpyrazol-4-yl)methylamino]cyclopentyl]methanol
CID 115655039
2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365328
N-[(1-ethylpyrazol-4-yl)methyl]cyclooctanamine
CID 62126333
2-[(1-ethylpyrazol-4-yl)methyl]-N-methylcycloheptan-1-amine
CID 62126946
2-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 106365346
N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dimethylpiperidin-4-amine
CID 115622223
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
CID 129370432
N-[(1-ethylpyrazol-4-yl)methyl]oxan-4-amine
CID 62125824
(3R,4R)-3-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 124726925
N-[(1-cyclopentylpyrazol-4-yl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine;hydrochloride
CID 126966107
(1S)-1-cycloheptyl-N-[(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 81393534
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine (CID 106365342) is 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine is CCn1cc(CNC2CCCCC2CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The InChIKey is QVBLHPOJPVQHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-2-17-10-11(9-16-17)8-15-13-6-4-3-5-12(13)7-14/h9-10,12-13,15H,2-8H2,1H3.
What are the key properties of 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine?
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 106365342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).