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

C16H20IN3 — CID 111022869

IUPAC1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCc2ccccc2)c1.I
InChIInChI=1S/C16H19N3.HI/c1-13-6-5-9-15(12-13)19-16(17)18-11-10-14-7-3-2-4-8-14;/h2-9,12H,10-11H2,1H3,(H3,17,18,19);1H
InChIKeyPVOJVFLPGCSPEM-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.58
Rot. Bonds4

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

1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111022869) has the molecular formula C16H20IN3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111022869
Molecular FormulaC16H20IN3
Molecular Weight381.26 g/mol
Exact Mass381.07
IUPAC Name1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCc2ccccc2)c1.I
InChIInChI=1S/C16H19N3.HI/c1-13-6-5-9-15(12-13)19-16(17)18-11-10-14-7-3-2-4-8-14;/h2-9,12H,10-11H2,1H3,(H3,17,18,19);1H
InChIKeyPVOJVFLPGCSPEM-UHFFFAOYSA-N
XLogP3.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.58
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-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[3-[benzyl(methyl)amino]butyl]-1-(3-methylphenyl)guanidine
CID 111600356
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111029219
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111059106
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
1-(3-methylphenyl)-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053610
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide (CID 111022869) is 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCc2ccccc2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is PVOJVFLPGCSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.HI/c1-13-6-5-9-15(12-13)19-16(17)18-11-10-14-7-3-2-4-8-14;/h2-9,12H,10-11H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide?
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 381.26 g/mol, XLogP of 3.58, 4 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-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111022869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).