N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine

C16H22ClN3 — CID 64799716

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESCCC(C)n1ccc(CNC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3
InChIKeyDCTZWARASOPRFX-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.36
Rot. Bonds6

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine (PubChem CID 64799716) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
PubChem CID64799716
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
SMILESCCC(C)n1ccc(CNC(C)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H22ClN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3
InChIKeyDCTZWARASOPRFX-UHFFFAOYSA-N
XLogP4.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 64785505
(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79001167
(1R)-1-(3-chlorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81362448
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
(1R)-1-(4-chlorophenyl)-N-[(1-ethylpyrrol-2-yl)methyl]ethanamine
CID 81351998

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine (CID 64799716) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine is CCC(C)n1ccc(CNC(C)c2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine?
The InChIKey is DCTZWARASOPRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine has a molecular weight of 291.83 g/mol, XLogP of 4.36, 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]-1-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 64799716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).