3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide

C13H20ClN3O — CID 106863814

IUPAC3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-3-17(7-6-13(15)16-18)9-11-5-4-10(2)8-12(11)14/h4-5,8,18H,3,6-7,9H2,1-2H3,(H2,15,16)
InChIKeyZVMIDRQPQDBDFO-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.61
Rot. Bonds6

About 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide

3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide (PubChem CID 106863814) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
PubChem CID106863814
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide
SMILESCCN(CC/C(N)=N/O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H20ClN3O/c1-3-17(7-6-13(15)16-18)9-11-5-4-10(2)8-12(11)14/h4-5,8,18H,3,6-7,9H2,1-2H3,(H2,15,16)
InChIKeyZVMIDRQPQDBDFO-UHFFFAOYSA-N
XLogP2.61
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.61
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide (CID 106863814) is 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide is CCN(CC/C(N)=N/O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide?
The InChIKey is ZVMIDRQPQDBDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-3-17(7-6-13(15)16-18)9-11-5-4-10(2)8-12(11)14/h4-5,8,18H,3,6-7,9H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide?
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide has a molecular weight of 269.78 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 106863814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).