8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine

C17H25NO3 — CID 64728367

IUPAC8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
SMILESCC1CC(C)CC(OCc2cc(N)cc3c2OCOC3)C1
InChIInChI=1S/C17H25NO3/c1-11-3-12(2)5-16(4-11)20-9-14-7-15(18)6-13-8-19-10-21-17(13)14/h6-7,11-12,16H,3-5,8-10,18H2,1-2H3
InChIKeyQHURMLYMBSJGDR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.48
Rot. Bonds3

About 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine

8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine (PubChem CID 64728367) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine.

Molecular Properties

Compound Name8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
PubChem CID64728367
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine
SMILESCC1CC(C)CC(OCc2cc(N)cc3c2OCOC3)C1
InChIInChI=1S/C17H25NO3/c1-11-3-12(2)5-16(4-11)20-9-14-7-15(18)6-13-8-19-10-21-17(13)14/h6-7,11-12,16H,3-5,8-10,18H2,1-2H3
InChIKeyQHURMLYMBSJGDR-UHFFFAOYSA-N
XLogP3.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine?
The IUPAC name of 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine (CID 64728367) is 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine.
What is the SMILES notation for 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine?
The canonical SMILES for 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine is CC1CC(C)CC(OCc2cc(N)cc3c2OCOC3)C1.
What is the InChIKey of 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine?
The InChIKey is QHURMLYMBSJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-3-12(2)5-16(4-11)20-9-14-7-15(18)6-13-8-19-10-21-17(13)14/h6-7,11-12,16H,3-5,8-10,18H2,1-2H3.
What are the key properties of 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine?
8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine has a molecular weight of 291.39 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethylcyclohexyl)oxymethyl]-4H-1,3-benzodioxin-6-amine is sourced from PubChem (CID 64728367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).