2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium

C15H17N2O2+ — CID 6997529

IUPAC2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
SMILESc1cncc(C[NH2+]CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H16N2O2/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14/h1-4,6,8-9,17H,5,7,10-11H2/p+1
InChIKeyLDMRKSJFXOVPPD-UHFFFAOYSA-O
MW257.31 g/mol
LogP1.12
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium

2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium (PubChem CID 6997529) has the molecular formula C15H17N2O2+ and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
PubChem CID6997529
Molecular FormulaC15H17N2O2+
Molecular Weight257.31 g/mol
Exact Mass257.13
IUPAC Name2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
SMILESc1cncc(C[NH2+]CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H16N2O2/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14/h1-4,6,8-9,17H,5,7,10-11H2/p+1
InChIKeyLDMRKSJFXOVPPD-UHFFFAOYSA-O
XLogP1.12
TPSA47.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
CID 2053262
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
2-(1,3-benzodioxol-5-yl)ethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 7026639
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-pyridinyl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46985761
bis(pyridin-3-ylmethyl)azanium
CID 6946562
1-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 46966464

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium (CID 6997529) is 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium is c1cncc(C[NH2+]CCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium?
The InChIKey is LDMRKSJFXOVPPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16N2O2/c1-2-13(9-16-6-1)10-17-7-5-12-3-4-14-15(8-12)19-11-18-14/h1-4,6,8-9,17H,5,7,10-11H2/p+1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium?
2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium has a molecular weight of 257.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 6997529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).