2-(4-aminobutyl)-1-prop-2-ynylguanidine

C8H16N4 — CID 135469285

IUPAC2-(4-aminobutyl)-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCN
InChIInChI=1S/C8H16N4/c1-2-6-11-8(10)12-7-4-3-5-9/h1H,3-7,9H2,(H3,10,11,12)
InChIKeyAQGUAGNTKCUCHX-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.74
Rot. Bonds5

About 2-(4-aminobutyl)-1-prop-2-ynylguanidine

2-(4-aminobutyl)-1-prop-2-ynylguanidine (PubChem CID 135469285) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(4-aminobutyl)-1-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-(4-aminobutyl)-1-prop-2-ynylguanidine
PubChem CID135469285
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name2-(4-aminobutyl)-1-prop-2-ynylguanidine
SMILESC#CCN/C(N)=N/CCCCN
InChIInChI=1S/C8H16N4/c1-2-6-11-8(10)12-7-4-3-5-9/h1H,3-7,9H2,(H3,10,11,12)
InChIKeyAQGUAGNTKCUCHX-UHFFFAOYSA-N
XLogP-0.74
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-1-prop-2-ynylguanidine?
The IUPAC name of 2-(4-aminobutyl)-1-prop-2-ynylguanidine (CID 135469285) is 2-(4-aminobutyl)-1-prop-2-ynylguanidine.
What is the SMILES notation for 2-(4-aminobutyl)-1-prop-2-ynylguanidine?
The canonical SMILES for 2-(4-aminobutyl)-1-prop-2-ynylguanidine is C#CCN/C(N)=N/CCCCN.
What is the InChIKey of 2-(4-aminobutyl)-1-prop-2-ynylguanidine?
The InChIKey is AQGUAGNTKCUCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-2-6-11-8(10)12-7-4-3-5-9/h1H,3-7,9H2,(H3,10,11,12).
What are the key properties of 2-(4-aminobutyl)-1-prop-2-ynylguanidine?
2-(4-aminobutyl)-1-prop-2-ynylguanidine has a molecular weight of 168.24 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-1-prop-2-ynylguanidine is sourced from PubChem (CID 135469285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).