2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide

C13H22IN3O — CID 111800301

IUPAC2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(CN/C(N)=N/C)Oc1ccccc1C.I
InChIInChI=1S/C13H21N3O.HI/c1-4-11(9-16-13(14)15-3)17-12-8-6-5-7-10(12)2;/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyFTSRSJDEOBAYNC-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.30
Rot. Bonds5

About 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide

2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111800301) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
PubChem CID111800301
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(CN/C(N)=N/C)Oc1ccccc1C.I
InChIInChI=1S/C13H21N3O.HI/c1-4-11(9-16-13(14)15-3)17-12-8-6-5-7-10(12)2;/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16);1H
InChIKeyFTSRSJDEOBAYNC-UHFFFAOYSA-N
XLogP2.30
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.30
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylphenoxy)butyl]butanamide
CID 119819943
3-amino-N-[2-(2-methylphenoxy)butyl]cyclopentane-1-carboxamide;hydrochloride
CID 119819930
3-amino-N-[2-(2-methylphenoxy)butyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119819932
N-butan-2-yl-2-(2-methylphenoxy)butan-1-amine
CID 46736333
2-(cyclopropylmethylamino)-N-[2-(2-methylphenoxy)butyl]acetamide
CID 119819945
1-[2-(2-methylphenoxy)propyl]-2-(2-methylpropyl)guanidine
CID 111820754
1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
CID 111800317
N-methyl-2-(2-methylphenoxy)pentan-1-amine
CID 83045023
N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111752920
N-[2-(2-methylphenoxy)butyl]-2-propan-2-ylaniline
CID 54800392
3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
CID 54797627
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide (CID 111800301) is 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide is CCC(CN/C(N)=N/C)Oc1ccccc1C.I.
What is the InChIKey of 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is FTSRSJDEOBAYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-4-11(9-16-13(14)15-3)17-12-8-6-5-7-10(12)2;/h5-8,11H,4,9H2,1-3H3,(H3,14,15,16);1H.
What are the key properties of 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111800301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).