1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

C13H30IN3 — CID 110979052

IUPAC1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCCC(C)(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-11(2)7-9-15-12(14-6)16-10-8-13(3,4)5;/h11H,7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyTZGQJCFKJJWCJW-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.25
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide

1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110979052) has the molecular formula C13H30IN3 and a molecular weight of 355.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110979052
Molecular FormulaC13H30IN3
Molecular Weight355.31 g/mol
Exact Mass355.15
IUPAC Name1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)C)NCCC(C)(C)C.I
InChIInChI=1S/C13H29N3.HI/c1-11(2)7-9-15-12(14-6)16-10-8-13(3,4)5;/h11H,7-10H2,1-6H3,(H2,14,15,16);1H
InChIKeyTZGQJCFKJJWCJW-UHFFFAOYSA-N
XLogP3.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
CID 110978186
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978551
1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 110966837
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978702
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide (CID 110979052) is 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is C/N=C(\NCCC(C)C)NCCC(C)(C)C.I.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is TZGQJCFKJJWCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3.HI/c1-11(2)7-9-15-12(14-6)16-10-8-13(3,4)5;/h11H,7-10H2,1-6H3,(H2,14,15,16);1H.
What are the key properties of 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide?
1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 355.31 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110979052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).