1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide

C15H26ClIN4 — CID 111176819

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cl)c1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C15H25ClN4.HI/c1-15(2,20(4)5)11-19-14(17-3)18-10-12-7-6-8-13(16)9-12;/h6-9H,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyTVCCFRGEBGMNIC-UHFFFAOYSA-N
MW424.76 g/mol
LogP2.96
Rot. Bonds5

About 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111176819) has the molecular formula C15H26ClIN4 and a molecular weight of 424.76 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111176819
Molecular FormulaC15H26ClIN4
Molecular Weight424.76 g/mol
Exact Mass424.09
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(Cl)c1)NCC(C)(C)N(C)C.I
InChIInChI=1S/C15H25ClN4.HI/c1-15(2,20(4)5)11-19-14(17-3)18-10-12-7-6-8-13(16)9-12;/h6-9H,10-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyTVCCFRGEBGMNIC-UHFFFAOYSA-N
XLogP2.96
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.76
LogP ≤ 52.96
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'}

Analyze 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;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

1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111357728
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111197818
1-[2-(3-chlorophenyl)ethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine;hydroiodide
CID 111358195
1-[2-(dimethylamino)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111183260
1-[(3-chlorophenyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111177238
1-[(3-chlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111176346
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine;hydroiodide
CID 111792981
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111176583
1-[(3-chlorophenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111176994
1-[(4-chlorophenyl)methyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111131456
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[(3-chlorophenyl)methyl]-3-(3-cyclopropylpropyl)-2-methylguanidine
CID 111792982

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111176819) is 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cccc(Cl)c1)NCC(C)(C)N(C)C.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is TVCCFRGEBGMNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4.HI/c1-15(2,20(4)5)11-19-14(17-3)18-10-12-7-6-8-13(16)9-12;/h6-9H,10-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 424.76 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111176819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).