N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride

C23H33Cl2FN2O2 — CID 70093778

IUPACN'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(CCCC1(c2ccc(F)cc2)OCCO1)CCN(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-25(15-16-26(2)19-20-7-4-3-5-8-20)14-6-13-23(27-17-18-28-23)21-9-11-22(24)12-10-21;;/h3-5,7-12H,6,13-19H2,1-2H3;2*1H
InChIKeyVQOMVUVHJOLMBS-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.71
Rot. Bonds10

About N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride

N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride (PubChem CID 70093778) has the molecular formula C23H33Cl2FN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride
PubChem CID70093778
Molecular FormulaC23H33Cl2FN2O2
Molecular Weight459.43 g/mol
Exact Mass458.19
IUPAC NameN'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride
SMILESCN(CCCC1(c2ccc(F)cc2)OCCO1)CCN(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C23H31FN2O2.2ClH/c1-25(15-16-26(2)19-20-7-4-3-5-8-20)14-6-13-23(27-17-18-28-23)21-9-11-22(24)12-10-21;;/h3-5,7-12H,6,13-19H2,1-2H3;2*1H
InChIKeyVQOMVUVHJOLMBS-UHFFFAOYSA-N
XLogP4.71
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride?
The IUPAC name of N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride (CID 70093778) is N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride is CN(CCCC1(c2ccc(F)cc2)OCCO1)CCN(C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride?
The InChIKey is VQOMVUVHJOLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2.2ClH/c1-25(15-16-26(2)19-20-7-4-3-5-8-20)14-6-13-23(27-17-18-28-23)21-9-11-22(24)12-10-21;;/h3-5,7-12H,6,13-19H2,1-2H3;2*1H.
What are the key properties of N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride?
N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride has a molecular weight of 459.43 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-N,N'-dimethylethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 70093778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).