N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C14H19NO3 — CID 82834674

IUPACN-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC1CCC(CNc2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C14H19NO3/c1-10-2-4-12(18-10)9-15-11-3-5-13-14(8-11)17-7-6-16-13/h3,5,8,10,12,15H,2,4,6-7,9H2,1H3
InChIKeyYBCRPYYCVYWODR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.44
Rot. Bonds3

About N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 82834674) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID82834674
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC1CCC(CNc2ccc3c(c2)OCCO3)O1
InChIInChI=1S/C14H19NO3/c1-10-2-4-12(18-10)9-15-11-3-5-13-14(8-11)17-7-6-16-13/h3,5,8,10,12,15H,2,4,6-7,9H2,1H3
InChIKeyYBCRPYYCVYWODR-UHFFFAOYSA-N
XLogP2.44
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 82834674) is N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CC1CCC(CNc2ccc3c(c2)OCCO3)O1.
What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is YBCRPYYCVYWODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-2-4-12(18-10)9-15-11-3-5-13-14(8-11)17-7-6-16-13/h3,5,8,10,12,15H,2,4,6-7,9H2,1H3.
What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 249.31 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyloxolan-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 82834674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).