1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide

C16H28IN3 — CID 111911361

IUPAC1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)(C)CC(C)C)c1.I
InChIInChI=1S/C16H27N3.HI/c1-12(2)10-16(4,5)11-18-15(17)19-14-8-6-7-13(3)9-14;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyXRFHJNBXKQSLTN-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.41
Rot. Bonds5

About 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide

1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide (PubChem CID 111911361) has the molecular formula C16H28IN3 and a molecular weight of 389.33 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
PubChem CID111911361
Molecular FormulaC16H28IN3
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(C)(C)CC(C)C)c1.I
InChIInChI=1S/C16H27N3.HI/c1-12(2)10-16(4,5)11-18-15(17)19-14-8-6-7-13(3)9-14;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H
InChIKeyXRFHJNBXKQSLTN-UHFFFAOYSA-N
XLogP4.41
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.41
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'}

Analyze 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)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-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111819927
2-[2-(2-fluorophenyl)-2-methylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111095325
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111808773
2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111096387
2-(4-hydroxy-2,2-dimethylbutyl)-1-phenylguanidine;hydroiodide
CID 111478598
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
2-[(3-methylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111046293

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide (CID 111911361) is 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC(C)(C)CC(C)C)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
The InChIKey is XRFHJNBXKQSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3.HI/c1-12(2)10-16(4,5)11-18-15(17)19-14-8-6-7-13(3)9-14;/h6-9,12H,10-11H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide?
1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide has a molecular weight of 389.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(2,2,4-trimethylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111911361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).