2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine

C12H16BrN3 — CID 110918036

IUPAC2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
SMILESNC(N)=NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H16BrN3/c13-10-4-1-3-9(7-10)12(5-2-6-12)8-16-11(14)15/h1,3-4,7H,2,5-6,8H2,(H4,14,15,16)
InChIKeyHVNMJPQOICNKGM-UHFFFAOYSA-N
MW282.19 g/mol
LogP2.14
Rot. Bonds3

About 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine

2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine (PubChem CID 110918036) has the molecular formula C12H16BrN3 and a molecular weight of 282.19 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
PubChem CID110918036
Molecular FormulaC12H16BrN3
Molecular Weight282.19 g/mol
Exact Mass281.05
IUPAC Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
SMILESNC(N)=NCC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C12H16BrN3/c13-10-4-1-3-9(7-10)12(5-2-6-12)8-16-11(14)15/h1,3-4,7H,2,5-6,8H2,(H4,14,15,16)
InChIKeyHVNMJPQOICNKGM-UHFFFAOYSA-N
XLogP2.14
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 52.14
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

2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 110914388
2-[[1-(3-bromophenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119934704
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-4-carboximidamide
CID 111812086
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]guanidine
CID 110935297
O-[[1-(3-bromophenyl)cyclopentyl]methyl]hydroxylamine
CID 83693924
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]guanidine
CID 110918050
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine (CID 110918036) is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine is NC(N)=NCC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine?
The InChIKey is HVNMJPQOICNKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3/c13-10-4-1-3-9(7-10)12(5-2-6-12)8-16-11(14)15/h1,3-4,7H,2,5-6,8H2,(H4,14,15,16).
What are the key properties of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine?
2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine has a molecular weight of 282.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine is sourced from PubChem (CID 110918036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).