1-tert-butyl-2-pent-1-yn-3-ylguanidine

C10H19N3 — CID 103577839

IUPAC1-tert-butyl-2-pent-1-yn-3-ylguanidine
SMILESC#CC(CC)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C10H19N3/c1-6-8(7-2)12-9(11)13-10(3,4)5/h1,8H,7H2,2-5H3,(H3,11,12,13)
InChIKeyCRQVLGGRWHEQHD-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.10
Rot. Bonds2

About 1-tert-butyl-2-pent-1-yn-3-ylguanidine

1-tert-butyl-2-pent-1-yn-3-ylguanidine (PubChem CID 103577839) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-tert-butyl-2-pent-1-yn-3-ylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-pent-1-yn-3-ylguanidine
PubChem CID103577839
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name1-tert-butyl-2-pent-1-yn-3-ylguanidine
SMILESC#CC(CC)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C10H19N3/c1-6-8(7-2)12-9(11)13-10(3,4)5/h1,8H,7H2,2-5H3,(H3,11,12,13)
InChIKeyCRQVLGGRWHEQHD-UHFFFAOYSA-N
XLogP1.10
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-pent-1-yn-3-ylguanidine?
The IUPAC name of 1-tert-butyl-2-pent-1-yn-3-ylguanidine (CID 103577839) is 1-tert-butyl-2-pent-1-yn-3-ylguanidine.
What is the SMILES notation for 1-tert-butyl-2-pent-1-yn-3-ylguanidine?
The canonical SMILES for 1-tert-butyl-2-pent-1-yn-3-ylguanidine is C#CC(CC)/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-pent-1-yn-3-ylguanidine?
The InChIKey is CRQVLGGRWHEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-6-8(7-2)12-9(11)13-10(3,4)5/h1,8H,7H2,2-5H3,(H3,11,12,13).
What are the key properties of 1-tert-butyl-2-pent-1-yn-3-ylguanidine?
1-tert-butyl-2-pent-1-yn-3-ylguanidine has a molecular weight of 181.28 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-pent-1-yn-3-ylguanidine is sourced from PubChem (CID 103577839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).