4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

C21H25NO2 — CID 72944657

IUPAC4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESCCc1ccccc1C1(N)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C21H25NO2/c1-2-16-10-4-5-11-17(16)21(22)19-13-7-6-12-18(19)20(23-24-21)14-8-3-9-15-20/h4-7,10-13H,2-3,8-9,14-15,22H2,1H3
InChIKeyYQFMNWOCLFUTDN-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.53
Rot. Bonds2

About 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine

4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (PubChem CID 72944657) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
PubChem CID72944657
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESCCc1ccccc1C1(N)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C21H25NO2/c1-2-16-10-4-5-11-17(16)21(22)19-13-7-6-12-18(19)20(23-24-21)14-8-3-9-15-20/h4-7,10-13H,2-3,8-9,14-15,22H2,1H3
InChIKeyYQFMNWOCLFUTDN-UHFFFAOYSA-N
XLogP4.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Trifluoromethyl)phenyl]spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944546
4-(4-Fluorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944549
4-(4-Fluorocyclohepta-1,3-dien-5-yn-1-yl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 123897535
(4R)-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 139037223
4-[4-(Trifluoromethyl)phenyl]spiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 162593201
4-(4-Methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72710884
4-(3-Chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944550
4-Naphthalen-2-ylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944551
4-Phenylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944656
4-Azido-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]
CID 72944659
4-Phenylspiro[7,8-dihydro-2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 145700682
4-[(Z)-but-1-enyl]-5-methyl-3-(3-methylphenyl)-1,2-dioxaspiro[5.5]undec-4-en-3-amine
CID 145700683

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The IUPAC name of 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (CID 72944657) is 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.
What is the SMILES notation for 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The canonical SMILES for 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is CCc1ccccc1C1(N)OOC2(CCCCC2)c2ccccc21.
What is the InChIKey of 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The InChIKey is YQFMNWOCLFUTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-16-10-4-5-11-17(16)21(22)19-13-7-6-12-18(19)20(23-24-21)14-8-3-9-15-20/h4-7,10-13H,2-3,8-9,14-15,22H2,1H3.
What are the key properties of 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine has a molecular weight of 323.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is sourced from PubChem (CID 72944657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).