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

C12H26IN3 — CID 111878126

IUPAC1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC1CC1C.I
InChIInChI=1S/C12H25N3.HI/c1-9-8-10(9)15-11(13-5)14-7-6-12(2,3)4;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H
InChIKeyROWKWMDATZCXPE-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.61
Rot. Bonds3

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

1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111878126) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111878126
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(C)(C)C)NC1CC1C.I
InChIInChI=1S/C12H25N3.HI/c1-9-8-10(9)15-11(13-5)14-7-6-12(2,3)4;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H
InChIKeyROWKWMDATZCXPE-UHFFFAOYSA-N
XLogP2.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.61
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-(2-methylcyclopropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111961640
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
1-tert-butyl-3-(3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 110966837
2-methyl-1-(2-methylcyclopropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111961641
1-(cyclopropylmethyl)-3-(3,3-dimethylbutyl)-2-methylguanidine
CID 111868538
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111962650
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111963244
2-methyl-1-(2-methylcyclopropyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111961691
1-(5-methoxypentyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961991
3-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111961161
methyl 5-[[N'-methyl-N-(2-methylcyclopropyl)carbamimidoyl]amino]pentanoate
CID 111963053
1-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962772

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111878126) is 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCCC(C)(C)C)NC1CC1C.I.
What is the InChIKey of 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is ROWKWMDATZCXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-9-8-10(9)15-11(13-5)14-7-6-12(2,3)4;/h9-10H,6-8H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-(3,3-dimethylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.61, 3 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-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111878126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).