1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine

C13H29N3 — CID 111158653

IUPAC1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N/C)NCCC(C)(C)C
InChIInChI=1S/C13H29N3/c1-7-8-11-16(6)12(14-5)15-10-9-13(2,3)4/h7-11H2,1-6H3,(H,14,15)
InChIKeyASALHWBJWZFDEY-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.73
Rot. Bonds5

About 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine

1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine (PubChem CID 111158653) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine
PubChem CID111158653
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N/C)NCCC(C)(C)C
InChIInChI=1S/C13H29N3/c1-7-8-11-16(6)12(14-5)15-10-9-13(2,3)4/h7-11H2,1-6H3,(H,14,15)
InChIKeyASALHWBJWZFDEY-UHFFFAOYSA-N
XLogP2.73
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N''-Dibutylguanidine
CID 14771682
N-Butyl-N''-propyl-guanidine; hydrochloride
CID 13600221
[Butylamino(methylamino)methylidene]-dimethylazanium
CID 102337415
1-(3,3-Dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000412
1-(3,3-Dimethylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 112000413
1-(3,3-Dimethylbutyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000414
1-(3,3-Dimethylbutyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 112000415
1,1,2-Trimethyl-3-(2-methylpropyl)guanidine
CID 20715202
1-(3,3-Dimethylbutyl)-1,2,3-trimethylguanidine
CID 20755638
2-Methyl-1-(2-methylbutyl)guanidine
CID 21043791
1,2-Dimethyl-3-[4-(methylamino)butyl]guanidine
CID 21061238
1,2,3-Tributylguanidine
CID 21841885

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine (CID 111158653) is 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine is CCCCN(C)/C(=N/C)NCCC(C)(C)C.
What is the InChIKey of 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine?
The InChIKey is ASALHWBJWZFDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-7-8-11-16(6)12(14-5)15-10-9-13(2,3)4/h7-11H2,1-6H3,(H,14,15).
What are the key properties of 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine?
1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine has a molecular weight of 227.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,3-dimethylbutyl)-1,2-dimethylguanidine is sourced from PubChem (CID 111158653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).