3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H27BrIN3O — CID 109384532

IUPAC3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(Br)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-19-17(21(2)12-15-8-10-22-13-15)20-9-4-6-14-5-3-7-16(18)11-14;/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyMVZAJFVVAIPMRD-UHFFFAOYSA-N
MW496.23 g/mol
LogP3.54
Rot. Bonds6

About 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109384532) has the molecular formula C17H27BrIN3O and a molecular weight of 496.23 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109384532
Molecular FormulaC17H27BrIN3O
Molecular Weight496.23 g/mol
Exact Mass495.04
IUPAC Name3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1cccc(Br)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-19-17(21(2)12-15-8-10-22-13-15)20-9-4-6-14-5-3-7-16(18)11-14;/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyMVZAJFVVAIPMRD-UHFFFAOYSA-N
XLogP3.54
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[[1-(3-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381421
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
3-[2-(3-methoxy-4-methylphenyl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382264
3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109384532) is 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCc1cccc(Br)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is MVZAJFVVAIPMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O.HI/c1-19-17(21(2)12-15-8-10-22-13-15)20-9-4-6-14-5-3-7-16(18)11-14;/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 496.23 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109384532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).