1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C12H28IN3 — CID 110966837

IUPAC1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC(C)(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-11(2,3)8-9-14-10(13-7)15-12(4,5)6;/h8-9H2,1-7H3,(H2,13,14,15);1H
InChIKeyBGDDGCRAQRUFSV-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.00
Rot. Bonds2

About 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 110966837) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID110966837
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC(C)(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-11(2,3)8-9-14-10(13-7)15-12(4,5)6;/h8-9H2,1-7H3,(H2,13,14,15);1H
InChIKeyBGDDGCRAQRUFSV-UHFFFAOYSA-N
XLogP3.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.00
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

1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979052
1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111878126
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
N-tert-butyl-2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]acetamide;hydroiodide
CID 110965911
1-tert-butyl-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 130618823
1-tert-butyl-3-[2-(3,5-dichlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110964836
1-tert-butyl-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111547288
1-tert-butyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 110966907
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
1-tert-butyl-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 110965748
1-tert-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110964688
1-tert-butyl-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110967371

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 110966837) is 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCC(C)(C)C)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is BGDDGCRAQRUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-11(2,3)8-9-14-10(13-7)15-12(4,5)6;/h8-9H2,1-7H3,(H2,13,14,15);1H.
What are the key properties of 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110966837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).