5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

C16H22ClN3 — CID 64799073

IUPAC5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2cc(Cl)ccc2C)n1
InChIInChI=1S/C16H22ClN3/c1-4-15(5-2)20-9-8-14(19-20)11-18-16-10-13(17)7-6-12(16)3/h6-10,15,18H,4-5,11H2,1-3H3
InChIKeyDOSDCXAHBFYTAN-UHFFFAOYSA-N
MW291.83 g/mol
LogP4.82
Rot. Bonds6

About 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline

5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (PubChem CID 64799073) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
PubChem CID64799073
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
SMILESCCC(CC)n1ccc(CNc2cc(Cl)ccc2C)n1
InChIInChI=1S/C16H22ClN3/c1-4-15(5-2)20-9-8-14(19-20)11-18-16-10-13(17)7-6-12(16)3/h6-10,15,18H,4-5,11H2,1-3H3
InChIKeyDOSDCXAHBFYTAN-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64801604
2,4-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800231
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
1,3-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrazol-4-amine
CID 102805025
2,6-dibromo-4-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800837
(1R)-1-(3-chlorophenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81362448
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]thiophen-3-amine
CID 66351054
4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 64772889
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
4-chloro-2,2-dimethyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]butan-1-amine
CID 114148926
4-bromo-3-fluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 65437901
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
CID 64801192

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline (CID 64799073) is 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is CCC(CC)n1ccc(CNc2cc(Cl)ccc2C)n1.
What is the InChIKey of 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is DOSDCXAHBFYTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-15(5-2)20-9-8-14(19-20)11-18-16-10-13(17)7-6-12(16)3/h6-10,15,18H,4-5,11H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline?
5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 291.83 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64799073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).