1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine

C12H16BrN3 — CID 110927984

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3/c1-14-12(15-2)16-11-7-10(11)8-3-5-9(13)6-4-8/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16)
InChIKeyOCVUAPCUOZEAEZ-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.10
Rot. Bonds2

About 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine

1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine (PubChem CID 110927984) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
PubChem CID110927984
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C12H16BrN3/c1-14-12(15-2)16-11-7-10(11)8-3-5-9(13)6-4-8/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16)
InChIKeyOCVUAPCUOZEAEZ-UHFFFAOYSA-N
XLogP2.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.10
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'}

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Related Compounds

1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454
1,2-dimethyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111456401
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142017
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952734
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146203
1-[2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251649
1-[2-(4-bromophenyl)cyclopropyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110999182
1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535709
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315851
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586448
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413054

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine (CID 110927984) is 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine is C/N=C(\NC)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine?
The InChIKey is OCVUAPCUOZEAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c1-14-12(15-2)16-11-7-10(11)8-3-5-9(13)6-4-8/h3-6,10-11H,7H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine?
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine has a molecular weight of 282.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine is sourced from PubChem (CID 110927984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).