2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide

C12H18ClN3O — CID 79387914

IUPAC2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(C)(C)O)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-12(2,17)7-16(3)8-4-5-9(11(14)15)10(13)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15)
InChIKeyWBXAKMSSBOWPMA-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.83
Rot. Bonds4

About 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide

2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide (PubChem CID 79387914) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
PubChem CID79387914
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(C)(C)O)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-12(2,17)7-16(3)8-4-5-9(11(14)15)10(13)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15)
InChIKeyWBXAKMSSBOWPMA-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387648
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-[methyl(propyl)amino]benzenecarboximidamide
CID 62947859
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629
2-chloro-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 62947687
2-chloro-4-[methyl(2-pyrrolidin-1-ylethyl)amino]benzenecarboximidamide
CID 63207722
4-[bis(2-methylpropyl)amino]-2-chlorobenzenecarboximidamide
CID 55152073
2-chloro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236890
2-chloro-4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
CID 107480241
2-chloro-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 62948030
2-chloro-4-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 62947689
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarboximidamide
CID 63955794

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide (CID 79387914) is 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC(C)(C)O)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The InChIKey is WBXAKMSSBOWPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-12(2,17)7-16(3)8-4-5-9(11(14)15)10(13)6-8/h4-6,17H,7H2,1-3H3,(H3,14,15).
What are the key properties of 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide has a molecular weight of 255.75 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 79387914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).