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

C15H26ClN3 — CID 112752753

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine
SMILESCCC(C)n1ccc(CNC2CCCC(CCl)C2)n1
InChIInChI=1S/C15H26ClN3/c1-3-12(2)19-8-7-15(18-19)11-17-14-6-4-5-13(9-14)10-16/h7-8,12-14,17H,3-6,9-11H2,1-2H3
InChIKeyQZJQXJCWJOIVPH-UHFFFAOYSA-N
MW283.85 g/mol
LogP3.74
Rot. Bonds6

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

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine (PubChem CID 112752753) has the molecular formula C15H26ClN3 and a molecular weight of 283.85 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine
PubChem CID112752753
Molecular FormulaC15H26ClN3
Molecular Weight283.85 g/mol
Exact Mass283.18
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine
SMILESCCC(C)n1ccc(CNC2CCCC(CCl)C2)n1
InChIInChI=1S/C15H26ClN3/c1-3-12(2)19-8-7-15(18-19)11-17-14-6-4-5-13(9-14)10-16/h7-8,12-14,17H,3-6,9-11H2,1-2H3
InChIKeyQZJQXJCWJOIVPH-UHFFFAOYSA-N
XLogP3.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.85
LogP ≤ 53.74
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

N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutanamine
CID 64771100
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107851970
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 114121565
N-ethyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64801340
(1S)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-cyclohexylethanamine
CID 81385024
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptanamine
CID 64687559
3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
CID 64778951
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(oxan-3-yl)methanamine
CID 64799314
3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
CID 64778953
3-[(1-propan-2-ylpyrazol-3-yl)methyl]-N-propylcycloheptan-1-amine
CID 64801922
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-N-(3-chloropropyl)cyclobutanamine
CID 102860421

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine (CID 112752753) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine is CCC(C)n1ccc(CNC2CCCC(CCl)C2)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine?
The InChIKey is QZJQXJCWJOIVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3/c1-3-12(2)19-8-7-15(18-19)11-17-14-6-4-5-13(9-14)10-16/h7-8,12-14,17H,3-6,9-11H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine has a molecular weight of 283.85 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine is sourced from PubChem (CID 112752753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).