N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline

C15H20ClN3O — CID 64800625

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
SMILESCCC(C)n1ccc(CNc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H20ClN3O/c1-4-11(2)19-8-7-13(18-19)10-17-14-9-12(16)5-6-15(14)20-3/h5-9,11,17H,4,10H2,1-3H3
InChIKeySCMICFATQDZMBW-UHFFFAOYSA-N
MW293.80 g/mol
LogP4.13
Rot. Bonds6

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline (PubChem CID 64800625) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
PubChem CID64800625
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
SMILESCCC(C)n1ccc(CNc2cc(Cl)ccc2OC)n1
InChIInChI=1S/C15H20ClN3O/c1-4-11(2)19-8-7-13(18-19)10-17-14-9-12(16)5-6-15(14)20-3/h5-9,11,17H,4,10H2,1-3H3
InChIKeySCMICFATQDZMBW-UHFFFAOYSA-N
XLogP4.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64771081
5-bromo-2-methoxy-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]aniline
CID 64800296
5-chloro-N-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methoxyaniline
CID 64800434
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,6-dichloroaniline
CID 65468826
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
5-chloro-N-(2-ethylbutyl)-2-methoxyaniline
CID 29289314
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
CID 64801192
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-6-methoxypyridin-3-amine
CID 64800422
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
N-[(1-ethylpyrazol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 19619216

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline (CID 64800625) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline is CCC(C)n1ccc(CNc2cc(Cl)ccc2OC)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline?
The InChIKey is SCMICFATQDZMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-4-11(2)19-8-7-13(18-19)10-17-14-9-12(16)5-6-15(14)20-3/h5-9,11,17H,4,10H2,1-3H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline has a molecular weight of 293.80 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline is sourced from PubChem (CID 64800625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).