5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

C14H16ClNO3 — CID 117452300

IUPAC5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESNC1(c2c(Cl)cc(C=O)c3c2OCCO3)CCCC1
InChIInChI=1S/C14H16ClNO3/c15-10-7-9(8-17)12-13(19-6-5-18-12)11(10)14(16)3-1-2-4-14/h7-8H,1-6,16H2
InChIKeyIHOWPHQTNBNWNC-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.65
Rot. Bonds2

About 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde

5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (PubChem CID 117452300) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.

Molecular Properties

Compound Name5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
PubChem CID117452300
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde
SMILESNC1(c2c(Cl)cc(C=O)c3c2OCCO3)CCCC1
InChIInChI=1S/C14H16ClNO3/c15-10-7-9(8-17)12-13(19-6-5-18-12)11(10)14(16)3-1-2-4-14/h7-8H,1-6,16H2
InChIKeyIHOWPHQTNBNWNC-UHFFFAOYSA-N
XLogP2.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.65
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

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422892
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclopentan-1-amine
CID 117448866
ethyl 2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)-2-oxoacetate
CID 117481047
1-(4-chloro-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)cyclohexan-1-amine
CID 117474079
7-(1-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691418
1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutan-1-amine
CID 117422932
7-(2-aminoethyl)-6-chloro-1,3-benzodioxole-4-carbaldehyde
CID 84691416
2-(1-aminocyclopentyl)-4-hydroxybenzaldehyde
CID 117293459

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The IUPAC name of 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde (CID 117452300) is 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde.
What is the SMILES notation for 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The canonical SMILES for 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is NC1(c2c(Cl)cc(C=O)c3c2OCCO3)CCCC1.
What is the InChIKey of 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
The InChIKey is IHOWPHQTNBNWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-10-7-9(8-17)12-13(19-6-5-18-12)11(10)14(16)3-1-2-4-14/h7-8H,1-6,16H2.
What are the key properties of 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde?
5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde has a molecular weight of 281.74 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminocyclopentyl)-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carbaldehyde is sourced from PubChem (CID 117452300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).