N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline

C15H20ClN3 — CID 64801192

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
SMILESCCC(C)n1ccc(CNc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C15H20ClN3/c1-4-12(3)19-8-7-14(18-19)10-17-13-6-5-11(2)15(16)9-13/h5-9,12,17H,4,10H2,1-3H3
InChIKeyXCSGJIZUEFRWLB-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.43
Rot. Bonds5

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline (PubChem CID 64801192) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
PubChem CID64801192
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
SMILESCCC(C)n1ccc(CNc2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C15H20ClN3/c1-4-12(3)19-8-7-14(18-19)10-17-13-6-5-11(2)15(16)9-13/h5-9,12,17H,4,10H2,1-3H3
InChIKeyXCSGJIZUEFRWLB-UHFFFAOYSA-N
XLogP4.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 64801213
4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103823368
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-chloro-4-methylphenyl)ethanone
CID 114975624
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-methoxypyridin-3-amine
CID 64800422
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
3-chloro-4-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66118692
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline (CID 64801192) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline is CCC(C)n1ccc(CNc2ccc(C)c(Cl)c2)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline?
The InChIKey is XCSGJIZUEFRWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-4-12(3)19-8-7-14(18-19)10-17-13-6-5-11(2)15(16)9-13/h5-9,12,17H,4,10H2,1-3H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline has a molecular weight of 277.80 g/mol, XLogP of 4.43, 5 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-chloro-4-methylaniline is sourced from PubChem (CID 64801192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).