3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide

C15H15BrClN3 — CID 82799418

IUPAC3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN3/c1-20(9-11-4-2-3-5-13(11)17)14-7-6-10(15(18)19)8-12(14)16/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyRRZHRHLEIYOQIE-UHFFFAOYSA-N
MW352.66 g/mol
LogP4.02
Rot. Bonds4

About 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide

3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide (PubChem CID 82799418) has the molecular formula C15H15BrClN3 and a molecular weight of 352.66 g/mol. Its IUPAC name is 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
PubChem CID82799418
Molecular FormulaC15H15BrClN3
Molecular Weight352.66 g/mol
Exact Mass351.01
IUPAC Name3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1
InChIInChI=1S/C15H15BrClN3/c1-20(9-11-4-2-3-5-13(11)17)14-7-6-10(15(18)19)8-12(14)16/h2-8H,9H2,1H3,(H3,18,19)
InChIKeyRRZHRHLEIYOQIE-UHFFFAOYSA-N
XLogP4.02
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.66
LogP ≤ 54.02
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-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
2-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279164
2-[(2-chlorophenyl)methyl-methylamino]-5-fluorobenzenecarboximidamide
CID 63673253
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634
4-[(1S)-1-aminoethyl]-2-bromo-N-[(2-chlorophenyl)methyl]-N-methylaniline
CID 63532532
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
2-[(2-bromophenyl)methyl-methylamino]pyridine-4-carboximidamide
CID 61416094
4-[(2,5-dichlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 65317772
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 82787154

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide (CID 82799418) is 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2ccccc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide?
The InChIKey is RRZHRHLEIYOQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3/c1-20(9-11-4-2-3-5-13(11)17)14-7-6-10(15(18)19)8-12(14)16/h2-8H,9H2,1H3,(H3,18,19).
What are the key properties of 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide?
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide has a molecular weight of 352.66 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 82799418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).