2-(4-aminobutyl)-1,1-dibromoguanidine

C5H12Br2N4 — CID 91493816

IUPAC2-(4-aminobutyl)-1,1-dibromoguanidine
SMILESNCCCC/N=C(\N)N(Br)Br
InChIInChI=1S/C5H12Br2N4/c6-11(7)5(9)10-4-2-1-3-8/h1-4,8H2,(H2,9,10)
InChIKeyPQKPWLQCBYKNPH-UHFFFAOYSA-N
MW287.99 g/mol
LogP0.96
Rot. Bonds4

About 2-(4-aminobutyl)-1,1-dibromoguanidine

2-(4-aminobutyl)-1,1-dibromoguanidine (PubChem CID 91493816) has the molecular formula C5H12Br2N4 and a molecular weight of 287.99 g/mol. Its IUPAC name is 2-(4-aminobutyl)-1,1-dibromoguanidine.

Molecular Properties

Compound Name2-(4-aminobutyl)-1,1-dibromoguanidine
PubChem CID91493816
Molecular FormulaC5H12Br2N4
Molecular Weight287.99 g/mol
Exact Mass285.94
IUPAC Name2-(4-aminobutyl)-1,1-dibromoguanidine
SMILESNCCCC/N=C(\N)N(Br)Br
InChIInChI=1S/C5H12Br2N4/c6-11(7)5(9)10-4-2-1-3-8/h1-4,8H2,(H2,9,10)
InChIKeyPQKPWLQCBYKNPH-UHFFFAOYSA-N
XLogP0.96
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.99
LogP ≤ 50.96
H-Bond Donors ≤ 52
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': 'N-halo', 'substructure': 'N/A'}

Analyze 2-(4-aminobutyl)-1,1-dibromoguanidine with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-aminobutyl)guanidine
CID 22560045
2-(7-aminoheptyl)-1-methyl-1-(3-methylbut-2-enyl)guanidine
CID 87780689
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
acetic acid;2-(22-aminodocosyl)guanidine
CID 172684363
tert-butyl N'-(4-aminobutyl)carbamimidate
CID 142246311
2-(3-aminopropyl)-1-[N'-(3-aminopropyl)carbamimidoyl]guanidine
CID 150669227
N'-(4-aminobutyl)benzenecarboximidamide
CID 172789846
1-amino-2-(3-aminopropyl)guanidine
CID 130567724
2-butyl-1,1-dimethylguanidine;hydroiodide
CID 130748355
[[N'-(6-aminohexyl)carbamimidoyl]amino] methanesulfonate
CID 142675553
6-amino-N-fluoro-N-methylhexanamide;5-(diaminomethylideneamino)pentanoic acid
CID 144969972
2-(3-aminopropyl)-1-(diaminomethylidene)guanidine;boric acid
CID 87314580

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-1,1-dibromoguanidine?
The IUPAC name of 2-(4-aminobutyl)-1,1-dibromoguanidine (CID 91493816) is 2-(4-aminobutyl)-1,1-dibromoguanidine.
What is the SMILES notation for 2-(4-aminobutyl)-1,1-dibromoguanidine?
The canonical SMILES for 2-(4-aminobutyl)-1,1-dibromoguanidine is NCCCC/N=C(\N)N(Br)Br.
What is the InChIKey of 2-(4-aminobutyl)-1,1-dibromoguanidine?
The InChIKey is PQKPWLQCBYKNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12Br2N4/c6-11(7)5(9)10-4-2-1-3-8/h1-4,8H2,(H2,9,10).
What are the key properties of 2-(4-aminobutyl)-1,1-dibromoguanidine?
2-(4-aminobutyl)-1,1-dibromoguanidine has a molecular weight of 287.99 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-1,1-dibromoguanidine is sourced from PubChem (CID 91493816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).