2-butyl-1-(3-methylphenyl)guanidine;hydroiodide

C12H20IN3 — CID 111023150

IUPAC2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C12H19N3.HI/c1-3-4-8-14-12(13)15-11-7-5-6-10(2)9-11;/h5-7,9H,3-4,8H2,1-2H3,(H3,13,14,15);1H
InChIKeyKFQSYLGQKJXBFH-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.14
Rot. Bonds4

About 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide

2-butyl-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111023150) has the molecular formula C12H20IN3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111023150
Molecular FormulaC12H20IN3
Molecular Weight333.22 g/mol
Exact Mass333.07
IUPAC Name2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCCCC/N=C(\N)Nc1cccc(C)c1.I
InChIInChI=1S/C12H19N3.HI/c1-3-4-8-14-12(13)15-11-7-5-6-10(2)9-11;/h5-7,9H,3-4,8H2,1-2H3,(H3,13,14,15);1H
InChIKeyKFQSYLGQKJXBFH-UHFFFAOYSA-N
XLogP3.14
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
1-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111066540

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide (CID 111023150) is 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide is CCCC/N=C(\N)Nc1cccc(C)c1.I.
What is the InChIKey of 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is KFQSYLGQKJXBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.HI/c1-3-4-8-14-12(13)15-11-7-5-6-10(2)9-11;/h5-7,9H,3-4,8H2,1-2H3,(H3,13,14,15);1H.
What are the key properties of 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide?
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 333.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111023150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).