3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide

C14H22BrN3 — CID 82798993

IUPAC3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-9(14(2,3)4)18(5)12-7-6-10(13(16)17)8-11(12)15/h6-9H,1-5H3,(H3,16,17)
InChIKeyHFFQDZNRHFZQOX-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.60
Rot. Bonds3

About 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide

3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide (PubChem CID 82798993) has the molecular formula C14H22BrN3 and a molecular weight of 312.26 g/mol. Its IUPAC name is 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
PubChem CID82798993
Molecular FormulaC14H22BrN3
Molecular Weight312.26 g/mol
Exact Mass311.10
IUPAC Name3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C(C)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-9(14(2,3)4)18(5)12-7-6-10(13(16)17)8-11(12)15/h6-9H,1-5H3,(H3,16,17)
InChIKeyHFFQDZNRHFZQOX-UHFFFAOYSA-N
XLogP3.60
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.60
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-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
3-bromo-4-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 82787154
3-bromo-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 82799311
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
CID 60929832
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide (CID 82798993) is 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C(C)C(C)(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is HFFQDZNRHFZQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-9(14(2,3)4)18(5)12-7-6-10(13(16)17)8-11(12)15/h6-9H,1-5H3,(H3,16,17).
What are the key properties of 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide?
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 312.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82798993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).