1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C17H21BrIN3 — CID 111134372

IUPAC1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(Br)c1.I
InChIInChI=1S/C17H20BrN3.HI/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyNARSNVRGRDTFTB-UHFFFAOYSA-N
MW474.18 g/mol
LogP3.97
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111134372) has the molecular formula C17H21BrIN3 and a molecular weight of 474.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111134372
Molecular FormulaC17H21BrIN3
Molecular Weight474.18 g/mol
Exact Mass473.00
IUPAC Name1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(Br)c1.I
InChIInChI=1S/C17H20BrN3.HI/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21);1H
InChIKeyNARSNVRGRDTFTB-UHFFFAOYSA-N
XLogP3.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.18
LogP ≤ 53.97
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-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)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

1-[(3-bromophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354355
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135081
1-[(3-bromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232658
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111772170
1-[(3-bromophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111404890
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111134372) is 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccc1)NCc1cccc(Br)c1.I.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is NARSNVRGRDTFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3.HI/c1-19-17(20-11-10-14-6-3-2-4-7-14)21-13-15-8-5-9-16(18)12-15;/h2-9,12H,10-11,13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 474.18 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111134372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).