2-[(2S)-pentan-2-yl]guanidine

C6H15N3 — CID 94416084

IUPAC2-[(2S)-pentan-2-yl]guanidine
SMILESCCC[C@H](C)N=C(N)N
InChIInChI=1S/C6H15N3/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)/t5-/m0/s1
InChIKeyYAOKPTKKZQHEQH-YFKPBYRVSA-N
MW129.21 g/mol
LogP0.45
Rot. Bonds3

About 2-[(2S)-pentan-2-yl]guanidine

2-[(2S)-pentan-2-yl]guanidine (PubChem CID 94416084) has the molecular formula C6H15N3 and a molecular weight of 129.21 g/mol. Its IUPAC name is 2-[(2S)-pentan-2-yl]guanidine.

Molecular Properties

Compound Name2-[(2S)-pentan-2-yl]guanidine
PubChem CID94416084
Molecular FormulaC6H15N3
Molecular Weight129.21 g/mol
Exact Mass129.13
IUPAC Name2-[(2S)-pentan-2-yl]guanidine
SMILESCCC[C@H](C)N=C(N)N
InChIInChI=1S/C6H15N3/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)/t5-/m0/s1
InChIKeyYAOKPTKKZQHEQH-YFKPBYRVSA-N
XLogP0.45
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.21
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pentan-2-yl]guanidine?
The IUPAC name of 2-[(2S)-pentan-2-yl]guanidine (CID 94416084) is 2-[(2S)-pentan-2-yl]guanidine.
What is the SMILES notation for 2-[(2S)-pentan-2-yl]guanidine?
The canonical SMILES for 2-[(2S)-pentan-2-yl]guanidine is CCC[C@H](C)N=C(N)N.
What is the InChIKey of 2-[(2S)-pentan-2-yl]guanidine?
The InChIKey is YAOKPTKKZQHEQH-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H15N3/c1-3-4-5(2)9-6(7)8/h5H,3-4H2,1-2H3,(H4,7,8,9)/t5-/m0/s1.
What are the key properties of 2-[(2S)-pentan-2-yl]guanidine?
2-[(2S)-pentan-2-yl]guanidine has a molecular weight of 129.21 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pentan-2-yl]guanidine is sourced from PubChem (CID 94416084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).