3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine

C9H18N4 — CID 106345214

IUPAC3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine
SMILESCC(C)C(CN)NCc1ccn[nH]1
InChIInChI=1S/C9H18N4/c1-7(2)9(5-10)11-6-8-3-4-12-13-8/h3-4,7,9,11H,5-6,10H2,1-2H3,(H,12,13)
InChIKeyMGSLXLJLSVMGEK-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.48
Rot. Bonds5

About 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine

3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine (PubChem CID 106345214) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine
PubChem CID106345214
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine
SMILESCC(C)C(CN)NCc1ccn[nH]1
InChIInChI=1S/C9H18N4/c1-7(2)9(5-10)11-6-8-3-4-12-13-8/h3-4,7,9,11H,5-6,10H2,1-2H3,(H,12,13)
InChIKeyMGSLXLJLSVMGEK-UHFFFAOYSA-N
XLogP0.48
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(1H-pyrazol-5-yl)-N-(1H-pyrazol-5-ylmethyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine?
The IUPAC name of 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine (CID 106345214) is 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine is CC(C)C(CN)NCc1ccn[nH]1.
What is the InChIKey of 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine?
The InChIKey is MGSLXLJLSVMGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)9(5-10)11-6-8-3-4-12-13-8/h3-4,7,9,11H,5-6,10H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine?
3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine has a molecular weight of 182.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-N-(1H-pyrazol-5-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 106345214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).