2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine

C15H16N2O2 — CID 3116420

IUPAC2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine
SMILESc1cc(CNCCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C15H16N2O2/c1-2-14-15(19-11-18-14)9-12(1)3-8-17-10-13-4-6-16-7-5-13/h1-2,4-7,9,17H,3,8,10-11H2
InChIKeyVLNUZUCHNZLNHA-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.14
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine

2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine (PubChem CID 3116420) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine
PubChem CID3116420
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine
SMILESc1cc(CNCCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C15H16N2O2/c1-2-14-15(19-11-18-14)9-12(1)3-8-17-10-13-4-6-16-7-5-13/h1-2,4-7,9,17H,3,8,10-11H2
InChIKeyVLNUZUCHNZLNHA-UHFFFAOYSA-N
XLogP2.14
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-Dimethoxy-phenyl)-vinyl]-pyridine
CID 703616
(4-Pyridylmethylene)tetrahydronaphthalene 18a
CID 6539802
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridin-2-amine
CID 9657128
(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine hydrochloride
CID 24746772
(2-Benzo[1,3]dioxol-5-yl-ethyl)pyridin-3-yl-methylamine oxalate
CID 24746781
Pyridin-4-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride
CID 24746782
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053
Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
CID 1087209
3-(3,4-Methylenedioxybenzylidene)anabaseine
CID 10356987
4-[5-(1,3-Benzodioxol-5-ylmethylamino)-3-pyridinyl]phenol
CID 11551495

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine (CID 3116420) is 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine is c1cc(CNCCc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine?
The InChIKey is VLNUZUCHNZLNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-14-15(19-11-18-14)9-12(1)3-8-17-10-13-4-6-16-7-5-13/h1-2,4-7,9,17H,3,8,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine?
2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine has a molecular weight of 256.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(pyridin-4-ylmethyl)ethanamine is sourced from PubChem (CID 3116420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).