1,3-diamino-2-butylguanidine

C5H15N5 — CID 156529285

IUPAC1,3-diamino-2-butylguanidine
SMILESCCCCN=C(NN)NN
InChIInChI=1S/C5H15N5/c1-2-3-4-8-5(9-6)10-7/h2-4,6-7H2,1H3,(H2,8,9,10)
InChIKeyZANWCHSMPSTZAJ-UHFFFAOYSA-N
MW145.21 g/mol
LogP-0.93
Rot. Bonds3

About 1,3-diamino-2-butylguanidine

1,3-diamino-2-butylguanidine (PubChem CID 156529285) has the molecular formula C5H15N5 and a molecular weight of 145.21 g/mol. Its IUPAC name is 1,3-diamino-2-butylguanidine.

Molecular Properties

Compound Name1,3-diamino-2-butylguanidine
PubChem CID156529285
Molecular FormulaC5H15N5
Molecular Weight145.21 g/mol
Exact Mass145.13
IUPAC Name1,3-diamino-2-butylguanidine
SMILESCCCCN=C(NN)NN
InChIInChI=1S/C5H15N5/c1-2-3-4-8-5(9-6)10-7/h2-4,6-7H2,1H3,(H2,8,9,10)
InChIKeyZANWCHSMPSTZAJ-UHFFFAOYSA-N
XLogP-0.93
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.21
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,3-diamino-2-butylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-2-butylguanidine?
The IUPAC name of 1,3-diamino-2-butylguanidine (CID 156529285) is 1,3-diamino-2-butylguanidine.
What is the SMILES notation for 1,3-diamino-2-butylguanidine?
The canonical SMILES for 1,3-diamino-2-butylguanidine is CCCCN=C(NN)NN.
What is the InChIKey of 1,3-diamino-2-butylguanidine?
The InChIKey is ZANWCHSMPSTZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15N5/c1-2-3-4-8-5(9-6)10-7/h2-4,6-7H2,1H3,(H2,8,9,10).
What are the key properties of 1,3-diamino-2-butylguanidine?
1,3-diamino-2-butylguanidine has a molecular weight of 145.21 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-butylguanidine is sourced from PubChem (CID 156529285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).