3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide

C12H18ClN3O2 — CID 114243127

IUPAC3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCOCCO)c(Cl)c1
InChIInChI=1S/C12H18ClN3O2/c1-16(4-6-18-7-5-17)11-3-2-9(12(14)15)8-10(11)13/h2-3,8,17H,4-7H2,1H3,(H3,14,15)
InChIKeyWEQDLVSIDPPCJM-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.07
Rot. Bonds7

About 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide

3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide (PubChem CID 114243127) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide
PubChem CID114243127
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCOCCO)c(Cl)c1
InChIInChI=1S/C12H18ClN3O2/c1-16(4-6-18-7-5-17)11-3-2-9(12(14)15)8-10(11)13/h2-3,8,17H,4-7H2,1H3,(H3,14,15)
InChIKeyWEQDLVSIDPPCJM-UHFFFAOYSA-N
XLogP1.07
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 63692984
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzenecarboximidamide
CID 63087227
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarboximidamide
CID 103189206
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055954
3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-methyl-4-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 61428935
2-chloro-6-[2-methoxyethyl(methyl)amino]benzenecarboximidamide
CID 62497153
4-(2-butoxyethoxymethyl)-3-chlorobenzenecarboximidamide
CID 102668129
3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]benzenecarboximidamide
CID 63087384
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide (CID 114243127) is 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCOCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide?
The InChIKey is WEQDLVSIDPPCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-16(4-6-18-7-5-17)11-3-2-9(12(14)15)8-10(11)13/h2-3,8,17H,4-7H2,1H3,(H3,14,15).
What are the key properties of 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide?
3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide has a molecular weight of 271.75 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-hydroxyethoxy)ethyl-methylamino]benzenecarboximidamide is sourced from PubChem (CID 114243127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).