4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

C16H25FN2O2 — CID 106658246

IUPAC4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NC2COC(C)(C)OC2)cc1F
InChIInChI=1S/C16H25FN2O2/c1-11(2)19(5)15-7-6-12(8-14(15)17)18-13-9-20-16(3,4)21-10-13/h6-8,11,13,18H,9-10H2,1-5H3
InChIKeyLWWOHIXIGPOSLR-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.23
Rot. Bonds4

About 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine

4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (PubChem CID 106658246) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
PubChem CID106658246
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
SMILESCC(C)N(C)c1ccc(NC2COC(C)(C)OC2)cc1F
InChIInChI=1S/C16H25FN2O2/c1-11(2)19(5)15-7-6-12(8-14(15)17)18-13-9-20-16(3,4)21-10-13/h6-8,11,13,18H,9-10H2,1-5H3
InChIKeyLWWOHIXIGPOSLR-UHFFFAOYSA-N
XLogP3.23
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The IUPAC name of 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine (CID 106658246) is 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is CC(C)N(C)c1ccc(NC2COC(C)(C)OC2)cc1F.
What is the InChIKey of 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
The InChIKey is LWWOHIXIGPOSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-11(2)19(5)15-7-6-12(8-14(15)17)18-13-9-20-16(3,4)21-10-13/h6-8,11,13,18H,9-10H2,1-5H3.
What are the key properties of 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine?
4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine has a molecular weight of 296.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-dimethyl-1,3-dioxan-5-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine is sourced from PubChem (CID 106658246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).