3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine

C9H17N3 — CID 61000269

IUPAC3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine
SMILESCC(C)CCNCc1cn[nH]c1
InChIInChI=1S/C9H17N3/c1-8(2)3-4-10-5-9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyQHRJQEJQNODMAQ-UHFFFAOYSA-N
MW167.26 g/mol
LogP1.55
Rot. Bonds5

About 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine

3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine (PubChem CID 61000269) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine
PubChem CID61000269
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine
SMILESCC(C)CCNCc1cn[nH]c1
InChIInChI=1S/C9H17N3/c1-8(2)3-4-10-5-9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12)
InChIKeyQHRJQEJQNODMAQ-UHFFFAOYSA-N
XLogP1.55
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine?
The IUPAC name of 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine (CID 61000269) is 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine is CC(C)CCNCc1cn[nH]c1.
What is the InChIKey of 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine?
The InChIKey is QHRJQEJQNODMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-8(2)3-4-10-5-9-6-11-12-7-9/h6-8,10H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine?
3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine has a molecular weight of 167.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1H-pyrazol-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 61000269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).