N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine

C11H19N3 — CID 66040457

IUPACN-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine
SMILESC=C(CC)Cn1ccc(CNCC)n1
InChIInChI=1S/C11H19N3/c1-4-10(3)9-14-7-6-11(13-14)8-12-5-2/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyXWVNTHQGKBSNPR-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.96
Rot. Bonds6

About N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine

N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine (PubChem CID 66040457) has the molecular formula C11H19N3 and a molecular weight of 193.29 g/mol. Its IUPAC name is N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine
PubChem CID66040457
Molecular FormulaC11H19N3
Molecular Weight193.29 g/mol
Exact Mass193.16
IUPAC NameN-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine
SMILESC=C(CC)Cn1ccc(CNCC)n1
InChIInChI=1S/C11H19N3/c1-4-10(3)9-14-7-6-11(13-14)8-12-5-2/h6-7,12H,3-5,8-9H2,1-2H3
InChIKeyXWVNTHQGKBSNPR-UHFFFAOYSA-N
XLogP1.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine (CID 66040457) is N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine is C=C(CC)Cn1ccc(CNCC)n1.
What is the InChIKey of N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine?
The InChIKey is XWVNTHQGKBSNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3/c1-4-10(3)9-14-7-6-11(13-14)8-12-5-2/h6-7,12H,3-5,8-9H2,1-2H3.
What are the key properties of N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine?
N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine has a molecular weight of 193.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methylidenebutyl)pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 66040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).