2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide

C9H13ClN4O — CID 77075569

IUPAC2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)Cc1ccncc1Cl
InChIInChI=1S/C9H13ClN4O/c1-14(6-9(11)13-15)5-7-2-3-12-4-8(7)10/h2-4,15H,5-6H2,1H3,(H2,11,13)
InChIKeyBJPHIVMXHDUYOA-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.91
Rot. Bonds4

About 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide

2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide (PubChem CID 77075569) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide
PubChem CID77075569
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide
SMILESCN(CC(N)=NO)Cc1ccncc1Cl
InChIInChI=1S/C9H13ClN4O/c1-14(6-9(11)13-15)5-7-2-3-12-4-8(7)10/h2-4,15H,5-6H2,1H3,(H2,11,13)
InChIKeyBJPHIVMXHDUYOA-UHFFFAOYSA-N
XLogP0.91
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76928893
5-[(3-chloro-4-pyridinyl)methyl-methylamino]pentan-1-ol
CID 107203900
1-[[(3-chloro-4-pyridinyl)methyl-methylamino]methyl]cyclopentan-1-ol
CID 113321844
N-(2-amino-2-hydroxyiminoethyl)-3-chloro-N-propan-2-ylpyridine-4-carboxamide
CID 77135187
2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N-(3,5-difluorophenyl)acetamide
CID 71982948
2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76873732
2-[(3-chloro-4-fluorophenyl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 103038141
N'-hydroxy-2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]ethanimidamide
CID 102881366
1-(3-chloro-4-pyridinyl)-4-(dimethylamino)butan-2-ol
CID 115345875
N-[(3-chloro-4-pyridinyl)methyl]-3-(3,5-dimethylpyrazolidin-4-yl)-N-methylpropan-1-amine
CID 133108409
N'-[(3-chloro-4-pyridinyl)methyl]-N'-ethylethane-1,2-diamine
CID 103102113
3-[(3-chloro-4-pyridinyl)-(pyridin-3-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 79835452

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide?
The IUPAC name of 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide (CID 77075569) is 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide?
The canonical SMILES for 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide is CN(CC(N)=NO)Cc1ccncc1Cl.
What is the InChIKey of 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide?
The InChIKey is BJPHIVMXHDUYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-14(6-9(11)13-15)5-7-2-3-12-4-8(7)10/h2-4,15H,5-6H2,1H3,(H2,11,13).
What are the key properties of 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide?
2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide has a molecular weight of 228.68 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-pyridinyl)methyl-methylamino]-N'-hydroxyethanimidamide is sourced from PubChem (CID 77075569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).