3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline

C20H26N2O2 — CID 82162518

IUPAC3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
SMILESCCC1(CC)CN(CCOc2cccc(N)c2)c2ccccc2O1
InChIInChI=1S/C20H26N2O2/c1-3-20(4-2)15-22(18-10-5-6-11-19(18)24-20)12-13-23-17-9-7-8-16(21)14-17/h5-11,14H,3-4,12-13,15,21H2,1-2H3
InChIKeyFAQYUOYYPQDHKE-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.11
Rot. Bonds6

About 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline

3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline (PubChem CID 82162518) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
PubChem CID82162518
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline
SMILESCCC1(CC)CN(CCOc2cccc(N)c2)c2ccccc2O1
InChIInChI=1S/C20H26N2O2/c1-3-20(4-2)15-22(18-10-5-6-11-19(18)24-20)12-13-23-17-9-7-8-16(21)14-17/h5-11,14H,3-4,12-13,15,21H2,1-2H3
InChIKeyFAQYUOYYPQDHKE-UHFFFAOYSA-N
XLogP4.11
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2,2-diethyl-3H-1,4-benzoxazin-6-amine
CID 82162240
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-7-amine
CID 82162223
2,2-diethyl-4-heptyl-3H-1,4-benzoxazin-7-amine
CID 82162228
4-[2-(3-aminophenoxy)ethyl]-1,4-benzoxazin-3-one
CID 43365763
3-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethoxy]aniline
CID 63189406
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethoxy]aniline
CID 43365585
3-[3-(1,3-dihydroisoindol-2-yl)propoxy]aniline
CID 62204800
3-[2-(1,2,4-triazol-4-yl)ethoxy]aniline
CID 62677754
3-[2-(2,6-dimethylpiperidin-1-yl)ethoxy]aniline
CID 43365571
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline (CID 82162518) is 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline is CCC1(CC)CN(CCOc2cccc(N)c2)c2ccccc2O1.
What is the InChIKey of 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline?
The InChIKey is FAQYUOYYPQDHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-20(4-2)15-22(18-10-5-6-11-19(18)24-20)12-13-23-17-9-7-8-16(21)14-17/h5-11,14H,3-4,12-13,15,21H2,1-2H3.
What are the key properties of 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline?
3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline has a molecular weight of 326.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-diethyl-3H-1,4-benzoxazin-4-yl)ethoxy]aniline is sourced from PubChem (CID 82162518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).