3-(oxan-4-yl)-2-propan-2-yloxyaniline

C14H21NO2 — CID 167552337

IUPAC3-(oxan-4-yl)-2-propan-2-yloxyaniline
SMILESCC(C)Oc1c(N)cccc1C1CCOCC1
InChIInChI=1S/C14H21NO2/c1-10(2)17-14-12(4-3-5-13(14)15)11-6-8-16-9-7-11/h3-5,10-11H,6-9,15H2,1-2H3
InChIKeyYFOTVHUKSWMFRF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.95
Rot. Bonds3

About 3-(oxan-4-yl)-2-propan-2-yloxyaniline

3-(oxan-4-yl)-2-propan-2-yloxyaniline (PubChem CID 167552337) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(oxan-4-yl)-2-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-(oxan-4-yl)-2-propan-2-yloxyaniline
PubChem CID167552337
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(oxan-4-yl)-2-propan-2-yloxyaniline
SMILESCC(C)Oc1c(N)cccc1C1CCOCC1
InChIInChI=1S/C14H21NO2/c1-10(2)17-14-12(4-3-5-13(14)15)11-6-8-16-9-7-11/h3-5,10-11H,6-9,15H2,1-2H3
InChIKeyYFOTVHUKSWMFRF-UHFFFAOYSA-N
XLogP2.95
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.95
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

3-(oxan-4-yl)-2-propylaniline
CID 156732824
4-(2-methoxyphenyl)oxane
CID 121009799
1-cyclopropyl-2-propan-2-yloxybenzene
CID 121339492
2-[2-(oxan-4-yl)phenoxy]ethanamine
CID 115032722
6-[1-(dimethylamino)ethyl]-5-(oxan-4-yl)pyridin-2-amine
CID 167458628
3-methyl-2-[(3R)-oxolan-3-yl]oxyaniline
CID 166611345
4-[2-(trifluoromethyl)phenyl]oxane
CID 90852424
4-amino-3-(oxan-4-yl)phenol
CID 117104375
2-methoxy-3-piperidin-3-ylaniline
CID 174616983
4-(2-bromo-3-fluorophenyl)oxane
CID 117104485
2-fluoro-6-(oxan-4-yl)phenol
CID 117104483
3-amino-2-(oxan-4-yloxy)benzamide
CID 112579800

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-2-propan-2-yloxyaniline?
The IUPAC name of 3-(oxan-4-yl)-2-propan-2-yloxyaniline (CID 167552337) is 3-(oxan-4-yl)-2-propan-2-yloxyaniline.
What is the SMILES notation for 3-(oxan-4-yl)-2-propan-2-yloxyaniline?
The canonical SMILES for 3-(oxan-4-yl)-2-propan-2-yloxyaniline is CC(C)Oc1c(N)cccc1C1CCOCC1.
What is the InChIKey of 3-(oxan-4-yl)-2-propan-2-yloxyaniline?
The InChIKey is YFOTVHUKSWMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)17-14-12(4-3-5-13(14)15)11-6-8-16-9-7-11/h3-5,10-11H,6-9,15H2,1-2H3.
What are the key properties of 3-(oxan-4-yl)-2-propan-2-yloxyaniline?
3-(oxan-4-yl)-2-propan-2-yloxyaniline has a molecular weight of 235.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-2-propan-2-yloxyaniline is sourced from PubChem (CID 167552337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).