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

C12H20ClN3 — CID 106365328

IUPAC2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
SMILESCn1cc(CNC2CCCCC2CCl)cn1
InChIInChI=1S/C12H20ClN3/c1-16-9-10(8-15-16)7-14-12-5-3-2-4-11(12)6-13/h8-9,11-12,14H,2-7H2,1H3
InChIKeyNZVSQESEOBCPOT-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.31
Rot. Bonds4

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

2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine (PubChem CID 106365328) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
PubChem CID106365328
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
SMILESCn1cc(CNC2CCCCC2CCl)cn1
InChIInChI=1S/C12H20ClN3/c1-16-9-10(8-15-16)7-14-12-5-3-2-4-11(12)6-13/h8-9,11-12,14H,2-7H2,1H3
InChIKeyNZVSQESEOBCPOT-UHFFFAOYSA-N
XLogP2.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.31
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-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexan-1-amine
CID 106365346
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
2-[(1-methylpyrazol-4-yl)methylamino]cyclohexane-1-carbonitrile
CID 62741701
2-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 43673874
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]cyclobutan-1-amine
CID 130171522
2,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclopentan-1-amine
CID 64907975
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
2-[(1-methylpyrazol-4-yl)methyl]-N-propylcyclopentan-1-amine
CID 62127989
2,4,4-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]cyclopentan-1-amine
CID 106662388
2-[[(1-methylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 64927615
N-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-2-ylcyclopentan-1-amine
CID 79544285
N-ethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]cycloheptan-1-amine
CID 62610534

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine (CID 106365328) is 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine is Cn1cc(CNC2CCCCC2CCl)cn1.
What is the InChIKey of 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine?
The InChIKey is NZVSQESEOBCPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-16-9-10(8-15-16)7-14-12-5-3-2-4-11(12)6-13/h8-9,11-12,14H,2-7H2,1H3.
What are the key properties of 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine?
2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine has a molecular weight of 241.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-[(1-methylpyrazol-4-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 106365328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).