(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine

C18H22N2O3 — CID 97229804

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
SMILESCC[C@H](NCc1ccnc(OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3/c1-3-15(20-12-13-6-7-19-18(10-13)21-2)14-4-5-16-17(11-14)23-9-8-22-16/h4-7,10-11,15,20H,3,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyLWZJOQAXXWVIQI-HNNXBMFYSA-N
MW314.38 g/mol
LogP3.10
Rot. Bonds6

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine (PubChem CID 97229804) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
PubChem CID97229804
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
SMILESCC[C@H](NCc1ccnc(OC)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3/c1-3-15(20-12-13-6-7-19-18(10-13)21-2)14-4-5-16-17(11-14)23-9-8-22-16/h4-7,10-11,15,20H,3,8-9,12H2,1-2H3/t15-/m0/s1
InChIKeyLWZJOQAXXWVIQI-HNNXBMFYSA-N
XLogP3.10
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine with MolForge

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 97025846
1-(furan-2-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 62990396
5-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylamino]methyl]-N-(2-methoxyethyl)-N-methylpyridin-2-amine
CID 119047908
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
5-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]methyl]-N-ethyl-N-methylpyridin-2-amine
CID 124731296
1-(4-chlorophenyl)-N-[(2-methoxy-4-pyridinyl)methyl]butan-1-amine
CID 62992019
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18167334
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 51131289
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 82991376
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 102554718
1-(4-ethoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 62990560

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine (CID 97229804) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine is CC[C@H](NCc1ccnc(OC)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine?
The InChIKey is LWZJOQAXXWVIQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-15(20-12-13-6-7-19-18(10-13)21-2)14-4-5-16-17(11-14)23-9-8-22-16/h4-7,10-11,15,20H,3,8-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine has a molecular weight of 314.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 97229804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).