1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide

C13H28IN3 — CID 111807719

IUPAC1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(C)CCCC1.I
InChIInChI=1S/C13H27N3.HI/c1-11(2)6-9-15-12(14)16-10-13(3)7-4-5-8-13;/h11H,4-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyNGUOKRSNLZXMFJ-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.14
Rot. Bonds5

About 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111807719) has the molecular formula C13H28IN3 and a molecular weight of 353.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111807719
Molecular FormulaC13H28IN3
Molecular Weight353.29 g/mol
Exact Mass353.13
IUPAC Name1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1(C)CCCC1.I
InChIInChI=1S/C13H27N3.HI/c1-11(2)6-9-15-12(14)16-10-13(3)7-4-5-8-13;/h11H,4-10H2,1-3H3,(H3,14,15,16);1H
InChIKeyNGUOKRSNLZXMFJ-UHFFFAOYSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.14
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-[(1-hydroxycyclopentyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111088614
2-[(1-methoxycyclobutyl)methyl]-1-(3-methylbutyl)guanidine
CID 110017986
2-[(3-hydroxythiolan-3-yl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111601187
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111091549
1-[2-(4-methoxyphenyl)ethyl]-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111110207
1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111761958
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297
2-(3-cyclopentylpropyl)-1-(3-methylbutyl)guanidine
CID 111062741
1-(3-methylbutyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070218
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032129
2-(4,4-dimethylpentyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111818207

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide (CID 111807719) is 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide is CC(C)CCN/C(N)=N/CC1(C)CCCC1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is NGUOKRSNLZXMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3.HI/c1-11(2)6-9-15-12(14)16-10-13(3)7-4-5-8-13;/h11H,4-10H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 353.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[(1-methylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111807719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).