N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine

C16H18N2O3 — CID 62295833

IUPACN-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H18N2O3/c1-2-6-17-10-12-5-7-18-16(8-12)21-13-3-4-14-15(9-13)20-11-19-14/h3-5,7-9,17H,2,6,10-11H2,1H3
InChIKeyLWCXWXMBSWPMCJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.10
Rot. Bonds6

About N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine

N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 62295833) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine
PubChem CID62295833
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(Oc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H18N2O3/c1-2-6-17-10-12-5-7-18-16(8-12)21-13-3-4-14-15(9-13)20-11-19-14/h3-5,7-9,17H,2,6,10-11H2,1H3
InChIKeyLWCXWXMBSWPMCJ-UHFFFAOYSA-N
XLogP3.10
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-phenoxy-4-pyridinyl)methyl]propan-1-amine
CID 62296638
N-[[2-(3-bromo-4-fluorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 83234738
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
N-[[3-(1,3-benzodioxol-5-yloxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62450156
N-[[2-(1-propan-2-ylpyrazol-4-yl)oxy-4-pyridinyl]methyl]propan-1-amine
CID 116803088
N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-[[5-(1,3-benzodioxol-5-yloxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62449795
N-[[2-[2-(diethylamino)ethoxy]-4-pyridinyl]methyl]propan-1-amine
CID 62296826
N-[[2-(2-propoxyethoxy)-4-pyridinyl]methyl]propan-1-amine
CID 55231672
1-[2-(1,3-benzodioxol-5-yloxy)-5-chloro-4-pyridinyl]-N-methylmethanamine
CID 114927963
N-[[2-(2,3-dichlorophenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 62298106
N-[[2-(2-methoxy-4-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 62296337

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine (CID 62295833) is N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccnc(Oc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is LWCXWXMBSWPMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-6-17-10-12-5-7-18-16(8-12)21-13-3-4-14-15(9-13)20-11-19-14/h3-5,7-9,17H,2,6,10-11H2,1H3.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine?
N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 286.33 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 N-[[2-(1,3-benzodioxol-5-yloxy)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62295833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).