2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide

C13H20ClN3 — CID 55079559

IUPAC2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N(C)CC(C)(C)C
InChIInChI=1S/C13H20ClN3/c1-13(2,3)8-17(4)10-7-5-6-9(14)11(10)12(15)16/h5-7H,8H2,1-4H3,(H3,15,16)
InChIKeyTWNBDZKFOAGGPR-UHFFFAOYSA-N
MW253.78 g/mol
LogP3.11
Rot. Bonds3

About 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide

2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide (PubChem CID 55079559) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
PubChem CID55079559
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(Cl)cccc1N(C)CC(C)(C)C
InChIInChI=1S/C13H20ClN3/c1-13(2,3)8-17(4)10-7-5-6-9(14)11(10)12(15)16/h5-7H,8H2,1-4H3,(H3,15,16)
InChIKeyTWNBDZKFOAGGPR-UHFFFAOYSA-N
XLogP3.11
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 53.11
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

2-chloro-6-[2-methoxyethyl(methyl)amino]benzenecarboximidamide
CID 62497153
2-chloro-6-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387650
2-chloro-6-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200184
2-chloro-6-(diethylamino)benzenecarboximidamide
CID 62502596
2-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552204
2-chloro-6-(N,2-dimethylanilino)benzenecarboximidamide
CID 62496666
2-chloro-6-[methyl(2-pyridin-2-ylethyl)amino]benzenecarboximidamide
CID 62502784
2-chloro-6-(N-ethyl-2-fluoroanilino)benzenecarboximidamide
CID 62497836
2-chloro-6-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]benzenecarboximidamide
CID 63276142
2-chloro-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480225
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzenecarboximidamide
CID 62496817
2-chloro-6-(2-methylbutan-2-yloxy)benzenecarboximidamide
CID 62497195

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide (CID 55079559) is 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1c(Cl)cccc1N(C)CC(C)(C)C.
What is the InChIKey of 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
The InChIKey is TWNBDZKFOAGGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-13(2,3)8-17(4)10-7-5-6-9(14)11(10)12(15)16/h5-7H,8H2,1-4H3,(H3,15,16).
What are the key properties of 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide?
2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide has a molecular weight of 253.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 55079559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).