3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol

C18H21NO4 — CID 168597177

IUPAC3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-c2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C18H21NO4/c20-12-17(21)11-19-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18-22-9-10-23-18/h1-8,17-21H,9-12H2
InChIKeyZSNTVTRTMDUWSY-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.16
Rot. Bonds6

About 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol

3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol (PubChem CID 168597177) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol
PubChem CID168597177
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol
SMILESOCC(O)CNc1ccc(-c2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C18H21NO4/c20-12-17(21)11-19-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18-22-9-10-23-18/h1-8,17-21H,9-12H2
InChIKeyZSNTVTRTMDUWSY-UHFFFAOYSA-N
XLogP2.16
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol?
The IUPAC name of 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol (CID 168597177) is 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol is OCC(O)CNc1ccc(-c2ccc(C3OCCO3)cc2)cc1.
What is the InChIKey of 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol?
The InChIKey is ZSNTVTRTMDUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-12-17(21)11-19-16-7-5-14(6-8-16)13-1-3-15(4-2-13)18-22-9-10-23-18/h1-8,17-21H,9-12H2.
What are the key properties of 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol?
3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol has a molecular weight of 315.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,3-dioxolan-2-yl)phenyl]anilino]propane-1,2-diol is sourced from PubChem (CID 168597177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).