4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide

C12H18ClN3O — CID 55179651

IUPAC4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1OCCCN(C)C
InChIInChI=1S/C12H18ClN3O/c1-16(2)6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15)
InChIKeyJXRSJPMJOYGVSY-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.95
Rot. Bonds6

About 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide

4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide (PubChem CID 55179651) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
PubChem CID55179651
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1OCCCN(C)C
InChIInChI=1S/C12H18ClN3O/c1-16(2)6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15)
InChIKeyJXRSJPMJOYGVSY-UHFFFAOYSA-N
XLogP1.95
TPSA62.34 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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-chloro-2-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 63093018
5-chloro-2-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 62492761
4-chloro-2-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 113326458
4-chloro-2-(ethoxymethoxy)benzenecarboximidamide
CID 114323630
4-chloro-2-(2-propoxyphenoxy)benzenecarboximidamide
CID 63094383
4-chloro-2-methoxybenzenecarboximidamide
CID 63093709
4-chloro-2-[(4-chlorophenyl)methoxy]benzenecarboximidamide
CID 65126032
5-chloro-2-[3-(dimethylamino)propyl-methylamino]benzenecarboximidamide
CID 55227730
2-[3-(dimethylamino)propoxy]-5-fluorobenzenecarboximidamide
CID 63667993
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 63093707
4-chloro-2-(2-ethoxyphenoxy)benzenecarboximidamide
CID 63092515
4-chloro-2-[(2,6-dichlorophenyl)methoxy]benzenecarboximidamide
CID 114323553

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The IUPAC name of 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide (CID 55179651) is 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1OCCCN(C)C.
What is the InChIKey of 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide?
The InChIKey is JXRSJPMJOYGVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-16(2)6-3-7-17-11-8-9(13)4-5-10(11)12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H3,14,15).
What are the key properties of 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide?
4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide has a molecular weight of 255.75 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(dimethylamino)propoxy]benzenecarboximidamide is sourced from PubChem (CID 55179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).