2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine

C16H24BrN3 — CID 111077393

IUPAC2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C16H24BrN3/c1-3-20(4-2)15(18)19-12-16(9-6-10-16)13-7-5-8-14(17)11-13/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,18,19)
InChIKeyDNDORKLRHIZMOX-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.53
Rot. Bonds5

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

2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine (PubChem CID 111077393) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
PubChem CID111077393
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(Br)c2)CCC1
InChIInChI=1S/C16H24BrN3/c1-3-20(4-2)15(18)19-12-16(9-6-10-16)13-7-5-8-14(17)11-13/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,18,19)
InChIKeyDNDORKLRHIZMOX-UHFFFAOYSA-N
XLogP3.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.53
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'}

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Related Compounds

2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
CID 110918036
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111077400
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111572858
2-[[1-(3-bromophenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119934704
1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
CID 115052251

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine (CID 111077393) is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CC1(c2cccc(Br)c2)CCC1.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine?
The InChIKey is DNDORKLRHIZMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-3-20(4-2)15(18)19-12-16(9-6-10-16)13-7-5-8-14(17)11-13/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,18,19).
What are the key properties of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine?
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine has a molecular weight of 338.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine is sourced from PubChem (CID 111077393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).