3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine

C12H22ClN3O — CID 106306283

IUPAC3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(C)n1ccc(CNCCCOCCCl)n1
InChIInChI=1S/C12H22ClN3O/c1-11(2)16-7-4-12(15-16)10-14-6-3-8-17-9-5-13/h4,7,11,14H,3,5-6,8-10H2,1-2H3
InChIKeyLRKNGZKVMZFHJV-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.20
Rot. Bonds9

About 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine

3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 106306283) has the molecular formula C12H22ClN3O and a molecular weight of 259.78 g/mol. Its IUPAC name is 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID106306283
Molecular FormulaC12H22ClN3O
Molecular Weight259.78 g/mol
Exact Mass259.15
IUPAC Name3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
SMILESCC(C)n1ccc(CNCCCOCCCl)n1
InChIInChI=1S/C12H22ClN3O/c1-11(2)16-7-4-12(15-16)10-14-6-3-8-17-9-5-13/h4,7,11,14H,3,5-6,8-10H2,1-2H3
InChIKeyLRKNGZKVMZFHJV-UHFFFAOYSA-N
XLogP2.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-1-amine
CID 106122187
3-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine
CID 114503659
N-propan-2-yl-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]propan-1-amine
CID 64771673
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 106152849
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 115455618
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 64799338
N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]butan-1-amine
CID 122168967
2-methoxy-N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720594
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
N-[[1-(chloromethyl)cyclohexyl]methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 103969206
4-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306165
N-[(1-methylpyrrol-2-yl)methyl]-1-(1-propan-2-ylpyrazol-3-yl)methanamine
CID 122168776

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine (CID 106306283) is 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is CC(C)n1ccc(CNCCCOCCCl)n1.
What is the InChIKey of 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is LRKNGZKVMZFHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O/c1-11(2)16-7-4-12(15-16)10-14-6-3-8-17-9-5-13/h4,7,11,14H,3,5-6,8-10H2,1-2H3.
What are the key properties of 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine?
3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 259.78 g/mol, XLogP of 2.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 106306283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).