2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine

C8H19N5 — CID 126595746

IUPAC2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine
SMILESCCCC/N=C(\N)N/C=C(\N)CN
InChIInChI=1S/C8H19N5/c1-2-3-4-12-8(11)13-6-7(10)5-9/h6H,2-5,9-10H2,1H3,(H3,11,12,13)/b7-6-
InChIKeyXURFWVIXHFJGRQ-SREVYHEPSA-N
MW185.27 g/mol
LogP-0.55
Rot. Bonds5

About 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine

2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine (PubChem CID 126595746) has the molecular formula C8H19N5 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine
PubChem CID126595746
Molecular FormulaC8H19N5
Molecular Weight185.27 g/mol
Exact Mass185.16
IUPAC Name2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine
SMILESCCCC/N=C(\N)N/C=C(\N)CN
InChIInChI=1S/C8H19N5/c1-2-3-4-12-8(11)13-6-7(10)5-9/h6H,2-5,9-10H2,1H3,(H3,11,12,13)/b7-6-
InChIKeyXURFWVIXHFJGRQ-SREVYHEPSA-N
XLogP-0.55
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine?
The IUPAC name of 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine (CID 126595746) is 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine.
What is the SMILES notation for 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine?
The canonical SMILES for 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine is CCCC/N=C(\N)N/C=C(\N)CN.
What is the InChIKey of 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine?
The InChIKey is XURFWVIXHFJGRQ-SREVYHEPSA-N. The full InChI is InChI=1S/C8H19N5/c1-2-3-4-12-8(11)13-6-7(10)5-9/h6H,2-5,9-10H2,1H3,(H3,11,12,13)/b7-6-.
What are the key properties of 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine?
2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine has a molecular weight of 185.27 g/mol, XLogP of -0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[(Z)-2,3-diaminoprop-1-enyl]guanidine is sourced from PubChem (CID 126595746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).