6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C14H19NO3 — CID 117376057

IUPAC6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNC1(c2c(O)ccc3c2OCCCO3)CCCC1
InChIInChI=1S/C14H19NO3/c15-14(6-1-2-7-14)12-10(16)4-5-11-13(12)18-9-3-8-17-11/h4-5,16H,1-3,6-9,15H2
InChIKeyRIZVYSHMNTZTRE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.28
Rot. Bonds1

About 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117376057) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117376057
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESNC1(c2c(O)ccc3c2OCCCO3)CCCC1
InChIInChI=1S/C14H19NO3/c15-14(6-1-2-7-14)12-10(16)4-5-11-13(12)18-9-3-8-17-11/h4-5,16H,1-3,6-9,15H2
InChIKeyRIZVYSHMNTZTRE-UHFFFAOYSA-N
XLogP2.28
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[1-(1-aminoethyl)cyclopropyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117376486
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117422887
5-(1-aminocyclohexyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117456215
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117293465
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764
6-(hydroxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84666714
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropan-1-amine
CID 117351921
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117458874
[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopentyl]methanamine
CID 117417446

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117376057) is 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is NC1(c2c(O)ccc3c2OCCCO3)CCCC1.
What is the InChIKey of 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is RIZVYSHMNTZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-14(6-1-2-7-14)12-10(16)4-5-11-13(12)18-9-3-8-17-11/h4-5,16H,1-3,6-9,15H2.
What are the key properties of 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 249.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminocyclopentyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117376057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).