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

C13H21BrIN3O — CID 75364738

IUPAC2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1cccc(Br)c1.I
InChIInChI=1S/C13H20BrN3O.HI/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyWWBPIVMERARIPQ-UHFFFAOYSA-N
MW442.14 g/mol
LogP2.90
Rot. Bonds7

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

2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (PubChem CID 75364738) has the molecular formula C13H21BrIN3O and a molecular weight of 442.14 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
PubChem CID75364738
Molecular FormulaC13H21BrIN3O
Molecular Weight442.14 g/mol
Exact Mass440.99
IUPAC Name2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/Cc1cccc(Br)c1.I
InChIInChI=1S/C13H20BrN3O.HI/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyWWBPIVMERARIPQ-UHFFFAOYSA-N
XLogP2.90
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)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-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine
CID 75364739
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111816229
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111051520
N-[3-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111075161
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111087390
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide (CID 75364738) is 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is CCOCCCN/C(N)=N/Cc1cccc(Br)c1.I.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
The InChIKey is WWBPIVMERARIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O.HI/c1-2-18-8-4-7-16-13(15)17-10-11-5-3-6-12(14)9-11;/h3,5-6,9H,2,4,7-8,10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide?
2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide has a molecular weight of 442.14 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 75364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).