3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide

C15H21BrN2O — CID 114341188

IUPAC3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCC(C)(C)CC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-15(2)7-5-11(6-8-15)19-13-4-3-10(14(17)18)9-12(13)16/h3-4,9,11H,5-8H2,1-2H3,(H3,17,18)
InChIKeyLBCMNQOKUBLGMS-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.08
Rot. Bonds3

About 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide

3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide (PubChem CID 114341188) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
PubChem CID114341188
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OC2CCC(C)(C)CC2)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-15(2)7-5-11(6-8-15)19-13-4-3-10(14(17)18)9-12(13)16/h3-4,9,11H,5-8H2,1-2H3,(H3,17,18)
InChIKeyLBCMNQOKUBLGMS-UHFFFAOYSA-N
XLogP4.08
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029
3-bromo-4-(oxolan-3-yloxy)benzenecarboximidamide
CID 82798806
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
3-bromo-4-(4-chloro-2,6-dimethylphenoxy)benzenecarboximidamide
CID 82800181
4-[(4,4-dimethylcyclohexyl)oxymethyl]-3-methylbenzenecarboximidamide
CID 114483836
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
5-bromo-2-(4,4-dimethylcyclohexyl)oxybenzenecarbothioamide
CID 114892302
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
3-bromo-4-cyclobutyloxy-N'-hydroxybenzenecarboximidamide
CID 82800147
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
3-bromo-4-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 82799234
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide (CID 114341188) is 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OC2CCC(C)(C)CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide?
The InChIKey is LBCMNQOKUBLGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-15(2)7-5-11(6-8-15)19-13-4-3-10(14(17)18)9-12(13)16/h3-4,9,11H,5-8H2,1-2H3,(H3,17,18).
What are the key properties of 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide?
3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide has a molecular weight of 325.25 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide is sourced from PubChem (CID 114341188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).