N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine

C15H19N3O2 — CID 64801213

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCC(C)n1ccc(CNc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O2/c1-3-11(2)18-7-6-13(17-18)9-16-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeySJLMPIUNQHKKAK-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.19
Rot. Bonds5

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine (PubChem CID 64801213) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
PubChem CID64801213
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
SMILESCCC(C)n1ccc(CNc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O2/c1-3-11(2)18-7-6-13(17-18)9-16-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeySJLMPIUNQHKKAK-UHFFFAOYSA-N
XLogP3.19
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-chloro-4-methylaniline
CID 64801192
N-(2-methylbutyl)-1,3-benzodioxol-5-amine
CID 43201672
N-[(1-ethylimidazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 62356540
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 28774891
2-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-fluoroaniline
CID 64801409
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-chloro-2-methoxyaniline
CID 64800625
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835
5-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 82708355
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559

Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine (CID 64801213) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine is CCC(C)n1ccc(CNc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
The InChIKey is SJLMPIUNQHKKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-11(2)18-7-6-13(17-18)9-16-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine has a molecular weight of 273.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 64801213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).