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

C13H20BrN3 — CID 82800268

IUPAC3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrN3/c1-13(2,3)8-17(4)11-6-5-9(12(15)16)7-10(11)14/h5-7H,8H2,1-4H3,(H3,15,16)
InChIKeySORJUZRHPOBIQV-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.22
Rot. Bonds3

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

3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide (PubChem CID 82800268) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
PubChem CID82800268
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(C)(C)C)c(Br)c1
InChIInChI=1S/C13H20BrN3/c1-13(2,3)8-17(4)11-6-5-9(12(15)16)7-10(11)14/h5-7H,8H2,1-4H3,(H3,15,16)
InChIKeySORJUZRHPOBIQV-UHFFFAOYSA-N
XLogP3.22
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.22
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-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418
3-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 82799642
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
3-bromo-4-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 82799311
4-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-bromobenzamide
CID 82810214
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
CID 82798791
(1R)-1-[3-bromo-4-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanol
CID 63372756
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide (CID 82800268) is 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC(C)(C)C)c(Br)c1.
What is the InChIKey of 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The InChIKey is SORJUZRHPOBIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-13(2,3)8-17(4)11-6-5-9(12(15)16)7-10(11)14/h5-7H,8H2,1-4H3,(H3,15,16).
What are the key properties of 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide has a molecular weight of 298.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82800268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).