2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide

C12H18ClN3O — CID 169367404

IUPAC2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide
SMILESCN(CCO)Cc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C12H18ClN3O/c1-16(5-6-17)9-10-3-2-4-11(7-10)15-12(14)8-13/h2-4,7,17H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyGYXKFRQHNONJKI-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.34
Rot. Bonds6

About 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide

2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide (PubChem CID 169367404) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide
PubChem CID169367404
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide
SMILESCN(CCO)Cc1cccc(/N=C(/N)CCl)c1
InChIInChI=1S/C12H18ClN3O/c1-16(5-6-17)9-10-3-2-4-11(7-10)15-12(14)8-13/h2-4,7,17H,5-6,8-9H2,1H3,(H2,14,15)
InChIKeyGYXKFRQHNONJKI-UHFFFAOYSA-N
XLogP1.34
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide (CID 169367404) is 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide is CN(CCO)Cc1cccc(/N=C(/N)CCl)c1.
What is the InChIKey of 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide?
The InChIKey is GYXKFRQHNONJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16(5-6-17)9-10-3-2-4-11(7-10)15-12(14)8-13/h2-4,7,17H,5-6,8-9H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide?
2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide has a molecular weight of 255.75 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanimidamide is sourced from PubChem (CID 169367404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).