(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine

C18H22N2O3 — CID 99961717

IUPAC(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
SMILESCC[C@@H](c1ccccn1)N(C)Cc1cc2c(cc1OC)OCO2
InChIInChI=1S/C18H22N2O3/c1-4-15(14-7-5-6-8-19-14)20(2)11-13-9-17-18(23-12-22-17)10-16(13)21-3/h5-10,15H,4,11-12H2,1-3H3/t15-/m0/s1
InChIKeyUQGFXTNSKGGDJC-HNNXBMFYSA-N
MW314.39 g/mol
LogP3.40
Rot. Bonds6

About (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine

(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine (PubChem CID 99961717) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
PubChem CID99961717
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine
SMILESCC[C@@H](c1ccccn1)N(C)Cc1cc2c(cc1OC)OCO2
InChIInChI=1S/C18H22N2O3/c1-4-15(14-7-5-6-8-19-14)20(2)11-13-9-17-18(23-12-22-17)10-16(13)21-3/h5-10,15H,4,11-12H2,1-3H3/t15-/m0/s1
InChIKeyUQGFXTNSKGGDJC-HNNXBMFYSA-N
XLogP3.40
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine?
The IUPAC name of (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine (CID 99961717) is (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine?
The canonical SMILES for (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine is CC[C@@H](c1ccccn1)N(C)Cc1cc2c(cc1OC)OCO2.
What is the InChIKey of (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine?
The InChIKey is UQGFXTNSKGGDJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-15(14-7-5-6-8-19-14)20(2)11-13-9-17-18(23-12-22-17)10-16(13)21-3/h5-10,15H,4,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine?
(1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine has a molecular weight of 314.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 99961717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).