N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C14H14N2O2 — CID 961305

IUPACN-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1cc(CNc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2
InChIKeyZEHRBOVXNPCYAK-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.46
Rot. Bonds3

About N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 961305) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID961305
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC NameN-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESc1cc(CNc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2
InChIKeyZEHRBOVXNPCYAK-UHFFFAOYSA-N
XLogP2.46
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.46
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-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 961305) is N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is c1cc(CNc2ccc3c(c2)OCCO3)ccn1.
What is the InChIKey of N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is ZEHRBOVXNPCYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2.
What are the key properties of N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 242.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 961305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).