N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline

C18H21NO2 — CID 102111402

IUPACN-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccccc2)C2COCCO2)cc1
InChIInChI=1S/C18H21NO2/c1-14-7-9-16(10-8-14)19-18(15-5-3-2-4-6-15)17-13-20-11-12-21-17/h2-10,17-19H,11-13H2,1H3
InChIKeyHGAIPCDFBNYXFD-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.56
Rot. Bonds4

About N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline

N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline (PubChem CID 102111402) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline
PubChem CID102111402
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline
SMILESCc1ccc(NC(c2ccccc2)C2COCCO2)cc1
InChIInChI=1S/C18H21NO2/c1-14-7-9-16(10-8-14)19-18(15-5-3-2-4-6-15)17-13-20-11-12-21-17/h2-10,17-19H,11-13H2,1H3
InChIKeyHGAIPCDFBNYXFD-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline?
The IUPAC name of N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline (CID 102111402) is N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline is Cc1ccc(NC(c2ccccc2)C2COCCO2)cc1.
What is the InChIKey of N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline?
The InChIKey is HGAIPCDFBNYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14-7-9-16(10-8-14)19-18(15-5-3-2-4-6-15)17-13-20-11-12-21-17/h2-10,17-19H,11-13H2,1H3.
What are the key properties of N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline?
N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline has a molecular weight of 283.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl(phenyl)methyl]-4-methylaniline is sourced from PubChem (CID 102111402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).