1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide

C13H28IN3 — CID 110920661

IUPAC1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCCCC1C.I
InChIInChI=1S/C13H27N3.HI/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2;/h10-12H,4-9H2,1-3H3,(H3,14,15,16);1H
InChIKeyPYNOPCYIVNABOV-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.13
Rot. Bonds4

About 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide

1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 110920661) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID110920661
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC1CCCCC1C.I
InChIInChI=1S/C13H27N3.HI/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2;/h10-12H,4-9H2,1-3H3,(H3,14,15,16);1H
InChIKeyPYNOPCYIVNABOV-UHFFFAOYSA-N
XLogP3.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.13
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-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine
CID 110920662
1-cyclohexyl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110912554
1-hydroxy-2-[(2-methylcyclopentyl)methyl]guanidine
CID 107420682
1-[(2S)-butan-2-yl]-2-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]guanidine
CID 124732340
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
1-[(2S)-butan-2-yl]-2-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]guanidine
CID 95143617
1-amino-2-[(2-methylcyclopentyl)methyl]-3-propan-2-ylguanidine
CID 107421475
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
N'-[(2-methylcyclohexyl)methyl]butanimidamide
CID 63176610
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-butan-2-yl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 110927047
2-[(1-ethylpiperidin-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111803465

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 110920661) is 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC1CCCCC1C.I.
What is the InChIKey of 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is PYNOPCYIVNABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-4-11(3)16-13(14)15-9-12-8-6-5-7-10(12)2;/h10-12H,4-9H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110920661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).