cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

C15H21NO3 — CID 23291702

IUPACcyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESNC1CCCCC1.O=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O3.C6H13N/c10-6-7-1-2-8-9(5-7)12-4-3-11-8;7-6-4-2-1-3-5-6/h1-2,5-6H,3-4H2;6H,1-5,7H2
InChIKeyLAQAVSHDGJRIKQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.55
Rot. Bonds1

About cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde

cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 23291702) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Namecyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID23291702
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namecyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
SMILESNC1CCCCC1.O=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C9H8O3.C6H13N/c10-6-7-1-2-8-9(5-7)12-4-3-11-8;7-6-4-2-1-3-5-6/h1-2,5-6H,3-4H2;6H,1-5,7H2
InChIKeyLAQAVSHDGJRIKQ-UHFFFAOYSA-N
XLogP2.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
2,17-dioxa-5,8,11,14-tetrathiabicyclo[16.4.0]docosa-1(18),19,21-triene-20-carbaldehyde
CID 10883987
deuterio(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 118916413
3-fluoro-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 57432269
10,10,14,14-tetramethyl-2,5,8,12,16,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-triene-22-carbaldehyde
CID 163529210
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
(E)-N-cyclopentyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 26697363
4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enal
CID 170482023
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)cyclooctan-1-amine
CID 115479189
1-cyclohexyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3272756
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl chloride
CID 95927945

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde (CID 23291702) is cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is NC1CCCCC1.O=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is LAQAVSHDGJRIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C6H13N/c10-6-7-1-2-8-9(5-7)12-4-3-11-8;7-6-4-2-1-3-5-6/h1-2,5-6H,3-4H2;6H,1-5,7H2.
What are the key properties of cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde?
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 263.34 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 23291702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).