1-butyl-2-(5,5-dimethylhexyl)guanidine

C13H29N3 — CID 111101409

IUPAC1-butyl-2-(5,5-dimethylhexyl)guanidine
SMILESCCCCN/C(N)=N/CCCCC(C)(C)C
InChIInChI=1S/C13H29N3/c1-5-6-10-15-12(14)16-11-8-7-9-13(2,3)4/h5-11H2,1-4H3,(H3,14,15,16)
InChIKeyWSSVAOIBJAIVNG-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.91
Rot. Bonds7

About 1-butyl-2-(5,5-dimethylhexyl)guanidine

1-butyl-2-(5,5-dimethylhexyl)guanidine (PubChem CID 111101409) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 1-butyl-2-(5,5-dimethylhexyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-(5,5-dimethylhexyl)guanidine
PubChem CID111101409
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name1-butyl-2-(5,5-dimethylhexyl)guanidine
SMILESCCCCN/C(N)=N/CCCCC(C)(C)C
InChIInChI=1S/C13H29N3/c1-5-6-10-15-12(14)16-11-8-7-9-13(2,3)4/h5-11H2,1-4H3,(H3,14,15,16)
InChIKeyWSSVAOIBJAIVNG-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze 1-butyl-2-(5,5-dimethylhexyl)guanidine 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

1,2-dibutylguanidine;phosphoric acid
CID 166600390
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207
1-[N'-(4,4-dimethylpentyl)carbamimidoyl]-2-propylguanidine
CID 129026582
2-butyl-1-[2-(tert-butylamino)ethyl]guanidine;hydroiodide
CID 111803437
1,2-dibutylguanidine;nitric acid
CID 161280098
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
1-butyl-2-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500452

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(5,5-dimethylhexyl)guanidine?
The IUPAC name of 1-butyl-2-(5,5-dimethylhexyl)guanidine (CID 111101409) is 1-butyl-2-(5,5-dimethylhexyl)guanidine.
What is the SMILES notation for 1-butyl-2-(5,5-dimethylhexyl)guanidine?
The canonical SMILES for 1-butyl-2-(5,5-dimethylhexyl)guanidine is CCCCN/C(N)=N/CCCCC(C)(C)C.
What is the InChIKey of 1-butyl-2-(5,5-dimethylhexyl)guanidine?
The InChIKey is WSSVAOIBJAIVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-5-6-10-15-12(14)16-11-8-7-9-13(2,3)4/h5-11H2,1-4H3,(H3,14,15,16).
What are the key properties of 1-butyl-2-(5,5-dimethylhexyl)guanidine?
1-butyl-2-(5,5-dimethylhexyl)guanidine has a molecular weight of 227.40 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(5,5-dimethylhexyl)guanidine is sourced from PubChem (CID 111101409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).