4-[4-(1,4-dioxan-2-yl)phenyl]aniline

C16H17NO2 — CID 123340045

IUPAC4-[4-(1,4-dioxan-2-yl)phenyl]aniline
SMILESNc1ccc(-c2ccc(C3COCCO3)cc2)cc1
InChIInChI=1S/C16H17NO2/c17-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-11-18-9-10-19-16/h1-8,16H,9-11,17H2
InChIKeyNNPWQPPXYLKLFG-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.02
Rot. Bonds2

About 4-[4-(1,4-dioxan-2-yl)phenyl]aniline

4-[4-(1,4-dioxan-2-yl)phenyl]aniline (PubChem CID 123340045) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[4-(1,4-dioxan-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(1,4-dioxan-2-yl)phenyl]aniline
PubChem CID123340045
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[4-(1,4-dioxan-2-yl)phenyl]aniline
SMILESNc1ccc(-c2ccc(C3COCCO3)cc2)cc1
InChIInChI=1S/C16H17NO2/c17-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-11-18-9-10-19-16/h1-8,16H,9-11,17H2
InChIKeyNNPWQPPXYLKLFG-UHFFFAOYSA-N
XLogP3.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,4-dioxan-2-yl)phenyl]acetic acid
CID 57069185
(2S)-2-[4-[(2S)-oxiran-2-yl]phenyl]oxirane
CID 91864912
2-(4-bromo-3-cyclopropylphenyl)-1,4-dioxane
CID 172992198
2-(1,4-dioxan-2-yl)-1,3-benzothiazol-6-amine
CID 66201129
2-methyl-2-[4-[4-(2-methyloxiran-2-yl)phenyl]phenyl]oxirane;2-[4-(oxiran-2-yl)phenyl]oxirane
CID 146305547
6-(1,4-dioxan-2-yl)-1,3,5-triazine-2,4-diamine
CID 112681592
2-[2-(1,4-dioxan-2-yl)phenyl]ethanamine
CID 57234479
2-(3-isocyanophenyl)-1,4-dioxane
CID 58902105
4-(4-aminophenyl)aniline;tetrahydrochloride
CID 68733336
2-(4-aminophenyl)morpholine-4-carboxylic acid
CID 66705901
3-[4-(1,3-dioxolan-4-yl)phenyl]-1-methylpyrazol-5-amine
CID 117365167
3-bromo-5-(1,4-dioxan-2-yl)pyridine
CID 130067630

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-dioxan-2-yl)phenyl]aniline?
The IUPAC name of 4-[4-(1,4-dioxan-2-yl)phenyl]aniline (CID 123340045) is 4-[4-(1,4-dioxan-2-yl)phenyl]aniline.
What is the SMILES notation for 4-[4-(1,4-dioxan-2-yl)phenyl]aniline?
The canonical SMILES for 4-[4-(1,4-dioxan-2-yl)phenyl]aniline is Nc1ccc(-c2ccc(C3COCCO3)cc2)cc1.
What is the InChIKey of 4-[4-(1,4-dioxan-2-yl)phenyl]aniline?
The InChIKey is NNPWQPPXYLKLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c17-15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-11-18-9-10-19-16/h1-8,16H,9-11,17H2.
What are the key properties of 4-[4-(1,4-dioxan-2-yl)phenyl]aniline?
4-[4-(1,4-dioxan-2-yl)phenyl]aniline has a molecular weight of 255.32 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-dioxan-2-yl)phenyl]aniline is sourced from PubChem (CID 123340045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).