5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide

C13H18ClN3O — CID 82739406

IUPAC5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)C1CCOC1C
InChIInChI=1S/C13H18ClN3O/c1-8-11(5-6-18-8)17(2)12-4-3-9(14)7-10(12)13(15)16/h3-4,7-8,11H,5-6H2,1-2H3,(H3,15,16)
InChIKeyXDHSNMLDIVSLQM-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.24
Rot. Bonds3

About 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide

5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide (PubChem CID 82739406) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
PubChem CID82739406
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Cl)ccc1N(C)C1CCOC1C
InChIInChI=1S/C13H18ClN3O/c1-8-11(5-6-18-8)17(2)12-4-3-9(14)7-10(12)13(15)16/h3-4,7-8,11H,5-6H2,1-2H3,(H3,15,16)
InChIKeyXDHSNMLDIVSLQM-UHFFFAOYSA-N
XLogP2.24
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.24
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide (CID 82739406) is 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(Cl)ccc1N(C)C1CCOC1C.
What is the InChIKey of 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
The InChIKey is XDHSNMLDIVSLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-8-11(5-6-18-8)17(2)12-4-3-9(14)7-10(12)13(15)16/h3-4,7-8,11H,5-6H2,1-2H3,(H3,15,16).
What are the key properties of 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide?
5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 82739406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).