2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

C15H23BrIN3 — CID 111572858

IUPAC2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CC1(c2cccc(Br)c2)CC1)N(C)C.I
InChIInChI=1S/C15H22BrN3.HI/c1-4-17-14(19(2)3)18-11-15(8-9-15)12-6-5-7-13(16)10-12;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,18);1H
InChIKeyWZQNNAGWIOSRPM-UHFFFAOYSA-N
MW452.18 g/mol
LogP3.63
Rot. Bonds4

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111572858) has the molecular formula C15H23BrIN3 and a molecular weight of 452.18 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111572858
Molecular FormulaC15H23BrIN3
Molecular Weight452.18 g/mol
Exact Mass451.01
IUPAC Name2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CC1(c2cccc(Br)c2)CC1)N(C)C.I
InChIInChI=1S/C15H22BrN3.HI/c1-4-17-14(19(2)3)18-11-15(8-9-15)12-6-5-7-13(16)10-12;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,18);1H
InChIKeyWZQNNAGWIOSRPM-UHFFFAOYSA-N
XLogP3.63
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.18
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109393191
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111572637
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
N-[2-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111572624
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393192
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111572863
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111572402

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (CID 111572858) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/CC1(c2cccc(Br)c2)CC1)N(C)C.I.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is WZQNNAGWIOSRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3.HI/c1-4-17-14(19(2)3)18-11-15(8-9-15)12-6-5-7-13(16)10-12;/h5-7,10H,4,8-9,11H2,1-3H3,(H,17,18);1H.
What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 452.18 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111572858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).