1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

C12H27N3O — CID 111757943

IUPAC1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCOC(C/N=C(\N)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-11(2,3)9(16-7)8-14-10(13)15-12(4,5)6/h9H,8H2,1-7H3,(H3,13,14,15)
InChIKeyINHZISHXWRXJHN-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.75
Rot. Bonds3

About 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine

1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (PubChem CID 111757943) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
PubChem CID111757943
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
SMILESCOC(C/N=C(\N)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H27N3O/c1-11(2,3)9(16-7)8-14-10(13)15-12(4,5)6/h9H,8H2,1-7H3,(H3,13,14,15)
InChIKeyINHZISHXWRXJHN-UHFFFAOYSA-N
XLogP1.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111757970
1-tert-butyl-2-(3,3-difluoro-2-hydroxypropyl)guanidine
CID 103734430
2-(2-methoxy-3,3-dimethylbutyl)-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111757968
N'-(2-methoxy-3,3-dimethylbutyl)piperidine-1-carboximidamide
CID 111757989
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-3-methylbutan-2-yl]carbamate
CID 111812782
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
N'-(2-methoxy-3,3-dimethylbutyl)morpholine-4-carboximidamide
CID 111757981
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
1-(1-methoxy-2-methylpropan-2-yl)-2-(2-methylpropyl)guanidine
CID 115629389
1-tert-butyl-2-(5-methoxypentyl)guanidine
CID 103646401
1-butan-2-yl-3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine
CID 111545343
2-[2-(4-bromophenoxy)propyl]-1-tert-butylguanidine;hydroiodide
CID 119148338

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine (CID 111757943) is 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is COC(C/N=C(\N)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
The InChIKey is INHZISHXWRXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-11(2,3)9(16-7)8-14-10(13)15-12(4,5)6/h9H,8H2,1-7H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine?
1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(2-methoxy-3,3-dimethylbutyl)guanidine is sourced from PubChem (CID 111757943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).