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

C19H20ClNO2 — CID 72944548

IUPAC4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(Cl)cc2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C19H20ClNO2/c20-15-10-8-14(9-11-15)19(21)17-7-3-2-6-16(17)18(22-23-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,21H2
InChIKeyDYOJVUZWWJLFJV-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.62
Rot. Bonds1

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

4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (PubChem CID 72944548) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
PubChem CID72944548
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
SMILESNC1(c2ccc(Cl)cc2)OOC2(CCCCC2)c2ccccc21
InChIInChI=1S/C19H20ClNO2/c20-15-10-8-14(9-11-15)19(21)17-7-3-2-6-16(17)18(22-23-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,21H2
InChIKeyDYOJVUZWWJLFJV-UHFFFAOYSA-N
XLogP4.62
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.62
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
(4R)-4-(4-methylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 139037223
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-Phenylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944656
4-(2-Ethylphenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944657
1,1-Dimethyl-4-(4-methylphenyl)-2,3-benzodioxin-4-amine
CID 72944661

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The IUPAC name of 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine (CID 72944548) is 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine.
What is the SMILES notation for 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The canonical SMILES for 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is NC1(c2ccc(Cl)cc2)OOC2(CCCCC2)c2ccccc21.
What is the InChIKey of 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
The InChIKey is DYOJVUZWWJLFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-15-10-8-14(9-11-15)19(21)17-7-3-2-6-16(17)18(22-23-19)12-4-1-5-13-18/h2-3,6-11H,1,4-5,12-13,21H2.
What are the key properties of 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine?
4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine has a molecular weight of 329.83 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)spiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine is sourced from PubChem (CID 72944548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).