4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide

C13H19BrN2 — CID 114331154

IUPAC4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1cc(C)c(Br)c(C)c1)N(CC)CC
InChIInChI=1S/C13H19BrN2/c1-5-16(6-2)13(15)11-7-9(3)12(14)10(4)8-11/h7-8,15H,5-6H2,1-4H3/b15-13-
InChIKeyCYFYHMGWEYNMFD-SQFISAMPSA-N
MW283.21 g/mol
LogP3.73
Rot. Bonds3

About 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide

4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide (PubChem CID 114331154) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide
PubChem CID114331154
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide
SMILES[H]/N=C(/c1cc(C)c(Br)c(C)c1)N(CC)CC
InChIInChI=1S/C13H19BrN2/c1-5-16(6-2)13(15)11-7-9(3)12(14)10(4)8-11/h7-8,15H,5-6H2,1-4H3/b15-13-
InChIKeyCYFYHMGWEYNMFD-SQFISAMPSA-N
XLogP3.73
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide?
The IUPAC name of 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide (CID 114331154) is 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide is [H]/N=C(/c1cc(C)c(Br)c(C)c1)N(CC)CC.
What is the InChIKey of 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide?
The InChIKey is CYFYHMGWEYNMFD-SQFISAMPSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-5-16(6-2)13(15)11-7-9(3)12(14)10(4)8-11/h7-8,15H,5-6H2,1-4H3/b15-13-.
What are the key properties of 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide?
4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide has a molecular weight of 283.21 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-diethyl-3,5-dimethylbenzenecarboximidamide is sourced from PubChem (CID 114331154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).