N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline

C16H19NO2 — CID 123711007

IUPACN-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline
SMILESC1=CCC(Nc2ccc(C3OCCCO3)cc2)C=C1
InChIInChI=1S/C16H19NO2/c1-2-5-14(6-3-1)17-15-9-7-13(8-10-15)16-18-11-4-12-19-16/h1-3,5,7-10,14,16-17H,4,6,11-12H2
InChIKeyYTKSXQPSJVOQFM-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.42
Rot. Bonds3

About N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline

N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline (PubChem CID 123711007) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline
PubChem CID123711007
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline
SMILESC1=CCC(Nc2ccc(C3OCCCO3)cc2)C=C1
InChIInChI=1S/C16H19NO2/c1-2-5-14(6-3-1)17-15-9-7-13(8-10-15)16-18-11-4-12-19-16/h1-3,5,7-10,14,16-17H,4,6,11-12H2
InChIKeyYTKSXQPSJVOQFM-UHFFFAOYSA-N
XLogP3.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline (CID 123711007) is N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline is C1=CCC(Nc2ccc(C3OCCCO3)cc2)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline?
The InChIKey is YTKSXQPSJVOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-5-14(6-3-1)17-15-9-7-13(8-10-15)16-18-11-4-12-19-16/h1-3,5,7-10,14,16-17H,4,6,11-12H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline?
N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline has a molecular weight of 257.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-4-(1,3-dioxan-2-yl)aniline is sourced from PubChem (CID 123711007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).