2-pent-3-ynyl-1-propan-2-ylguanidine

C9H17N3 — CID 116644361

IUPAC2-pent-3-ynyl-1-propan-2-ylguanidine
SMILESCC#CCC/N=C(\N)NC(C)C
InChIInChI=1S/C9H17N3/c1-4-5-6-7-11-9(10)12-8(2)3/h8H,6-7H2,1-3H3,(H3,10,11,12)
InChIKeyUJRNSQFFRFPHHZ-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.71
Rot. Bonds3

About 2-pent-3-ynyl-1-propan-2-ylguanidine

2-pent-3-ynyl-1-propan-2-ylguanidine (PubChem CID 116644361) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-pent-3-ynyl-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-pent-3-ynyl-1-propan-2-ylguanidine
PubChem CID116644361
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-pent-3-ynyl-1-propan-2-ylguanidine
SMILESCC#CCC/N=C(\N)NC(C)C
InChIInChI=1S/C9H17N3/c1-4-5-6-7-11-9(10)12-8(2)3/h8H,6-7H2,1-3H3,(H3,10,11,12)
InChIKeyUJRNSQFFRFPHHZ-UHFFFAOYSA-N
XLogP0.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-nonyl-1-propan-2-ylguanidine
CID 111034727
2-[2-[di(propan-2-yl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912003
2-[2-[ethyl(propyl)amino]ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111600581
1-propan-2-yl-2-(4,4,4-trifluorobutyl)guanidine
CID 79822616
2-(5-hydroxy-4-methylpentyl)-1-propan-2-ylguanidine
CID 106162010
2-(3-methylsulfonylpropyl)-1-propan-2-ylguanidine
CID 62362658
2-[3-(2-methoxyethoxy)propyl]-1-propan-2-ylguanidine
CID 103646281
2-[4-(diethylamino)butyl]-1-propan-2-ylguanidine;hydroiodide
CID 111059974
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
2-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 110912022
2-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-propan-2-ylguanidine
CID 115612309
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216

Frequently Asked Questions

What is the IUPAC name of 2-pent-3-ynyl-1-propan-2-ylguanidine?
The IUPAC name of 2-pent-3-ynyl-1-propan-2-ylguanidine (CID 116644361) is 2-pent-3-ynyl-1-propan-2-ylguanidine.
What is the SMILES notation for 2-pent-3-ynyl-1-propan-2-ylguanidine?
The canonical SMILES for 2-pent-3-ynyl-1-propan-2-ylguanidine is CC#CCC/N=C(\N)NC(C)C.
What is the InChIKey of 2-pent-3-ynyl-1-propan-2-ylguanidine?
The InChIKey is UJRNSQFFRFPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-4-5-6-7-11-9(10)12-8(2)3/h8H,6-7H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-pent-3-ynyl-1-propan-2-ylguanidine?
2-pent-3-ynyl-1-propan-2-ylguanidine has a molecular weight of 167.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-3-ynyl-1-propan-2-ylguanidine is sourced from PubChem (CID 116644361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).