1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

C15H26IN3 — CID 110945407

IUPAC1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NC(C)CC.I
InChIInChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16-6-2)17-11-14-10-8-7-9-12(14)3;/h7-10,13H,5-6,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyZFNMDRCFBOATNE-UHFFFAOYSA-N
MW375.30 g/mol
LogP3.47
Rot. Bonds5

About 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide

1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110945407) has the molecular formula C15H26IN3 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110945407
Molecular FormulaC15H26IN3
Molecular Weight375.30 g/mol
Exact Mass375.12
IUPAC Name1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NC(C)CC.I
InChIInChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16-6-2)17-11-14-10-8-7-9-12(14)3;/h7-10,13H,5-6,11H2,1-4H3,(H2,16,17,18);1H
InChIKeyZFNMDRCFBOATNE-UHFFFAOYSA-N
XLogP3.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.47
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

N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-butan-2-yl-2-[(2-methylphenyl)methyl]guanidine
CID 110919328
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359161
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
1-butan-2-yl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110945837
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 110945407) is 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZFNMDRCFBOATNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3.HI/c1-5-13(4)18-15(16-6-2)17-11-14-10-8-7-9-12(14)3;/h7-10,13H,5-6,11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 375.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110945407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).