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

C16H18N2O2 — CID 60896071

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
SMILESCC(NCCc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O2/c1-12(18-8-6-13-3-2-7-17-10-13)14-4-5-15-16(9-14)20-11-19-15/h2-5,7,9-10,12,18H,6,8,11H2,1H3
InChIKeyWDWZLMORLVISLR-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.70
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine (PubChem CID 60896071) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
PubChem CID60896071
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
SMILESCC(NCCc1cccnc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N2O2/c1-12(18-8-6-13-3-2-7-17-10-13)14-4-5-15-16(9-14)20-11-19-15/h2-5,7,9-10,12,18H,6,8,11H2,1H3
InChIKeyWDWZLMORLVISLR-UHFFFAOYSA-N
XLogP2.70
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
(1R)-1-(3-bromophenyl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 81382701
1-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762166
1-[4-(2-methylpropyl)phenyl]-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896080
1-(1,3-benzodioxol-5-yl)-N-[2-(cyclopenten-1-yl)ethyl]ethanamine
CID 103904485
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-(2-methylpropyl)-N-(pyridin-3-ylmethyl)acetamide
CID 126428469
1-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777111

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine (CID 60896071) is 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine is CC(NCCc1cccnc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine?
The InChIKey is WDWZLMORLVISLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(18-8-6-13-3-2-7-17-10-13)14-4-5-15-16(9-14)20-11-19-15/h2-5,7,9-10,12,18H,6,8,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine has a molecular weight of 270.33 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine is sourced from PubChem (CID 60896071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).