2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol

C13H20ClFN2O — CID 142098938

IUPAC2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol
SMILESCN(C)CCCN(C)Cc1cc(Cl)c(O)cc1F
InChIInChI=1S/C13H20ClFN2O/c1-16(2)5-4-6-17(3)9-10-7-11(14)13(18)8-12(10)15/h7-8,18H,4-6,9H2,1-3H3
InChIKeyDLWJSQGZMLDVFX-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.57
Rot. Bonds6

About 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol

2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol (PubChem CID 142098938) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol.

Molecular Properties

Compound Name2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol
PubChem CID142098938
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol
SMILESCN(C)CCCN(C)Cc1cc(Cl)c(O)cc1F
InChIInChI=1S/C13H20ClFN2O/c1-16(2)5-4-6-17(3)9-10-7-11(14)13(18)8-12(10)15/h7-8,18H,4-6,9H2,1-3H3
InChIKeyDLWJSQGZMLDVFX-UHFFFAOYSA-N
XLogP2.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol?
The IUPAC name of 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol (CID 142098938) is 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol.
What is the SMILES notation for 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol?
The canonical SMILES for 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol is CN(C)CCCN(C)Cc1cc(Cl)c(O)cc1F.
What is the InChIKey of 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol?
The InChIKey is DLWJSQGZMLDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-16(2)5-4-6-17(3)9-10-7-11(14)13(18)8-12(10)15/h7-8,18H,4-6,9H2,1-3H3.
What are the key properties of 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol?
2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol has a molecular weight of 274.77 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenol is sourced from PubChem (CID 142098938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).