(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

C17H20N2O3 — CID 95122713

IUPAC(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)c1ccncc1)OCO2
InChIInChI=1S/C17H20N2O3/c1-12(13-4-6-18-7-5-13)19(2)10-14-8-16-17(22-11-21-16)9-15(14)20-3/h4-9,12H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyJSAZGSOTWGCPHS-GFCCVEGCSA-N
MW300.36 g/mol
LogP3.01
Rot. Bonds5

About (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine

(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine (PubChem CID 95122713) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
PubChem CID95122713
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine
SMILESCOc1cc2c(cc1CN(C)[C@H](C)c1ccncc1)OCO2
InChIInChI=1S/C17H20N2O3/c1-12(13-4-6-18-7-5-13)19(2)10-14-8-16-17(22-11-21-16)9-15(14)20-3/h4-9,12H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyJSAZGSOTWGCPHS-GFCCVEGCSA-N
XLogP3.01
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine?
The IUPAC name of (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine (CID 95122713) is (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine?
The canonical SMILES for (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine is COc1cc2c(cc1CN(C)[C@H](C)c1ccncc1)OCO2.
What is the InChIKey of (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine?
The InChIKey is JSAZGSOTWGCPHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(13-4-6-18-7-5-13)19(2)10-14-8-16-17(22-11-21-16)9-15(14)20-3/h4-9,12H,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine?
(1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine has a molecular weight of 300.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-4-ylethanamine is sourced from PubChem (CID 95122713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).