N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine

C17H17NO3 — CID 79218764

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
SMILESc1ccc2c(c1)OCC2CNCc1cccc2c1OCO2
InChIInChI=1S/C17H17NO3/c1-2-6-15-14(5-1)13(10-19-15)9-18-8-12-4-3-7-16-17(12)21-11-20-16/h1-7,13,18H,8-11H2
InChIKeyQLZBWUKGFYLKLV-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.68
Rot. Bonds4

About N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine (PubChem CID 79218764) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
PubChem CID79218764
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
SMILESc1ccc2c(c1)OCC2CNCc1cccc2c1OCO2
InChIInChI=1S/C17H17NO3/c1-2-6-15-14(5-1)13(10-19-15)9-18-8-12-4-3-7-16-17(12)21-11-20-16/h1-7,13,18H,8-11H2
InChIKeyQLZBWUKGFYLKLV-UHFFFAOYSA-N
XLogP2.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 60815542
1-(2,3-dihydro-1-benzofuran-3-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 79226899
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451647
2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)ethanol
CID 79226581
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanamine
CID 79218793
4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]benzonitrile
CID 79226666
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
3-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]benzonitrile
CID 79226743
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)propane-1,3-diamine
CID 79226752
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-dimethylbutane-1,4-diamine
CID 79227145
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 79218652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine (CID 79218764) is N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine is c1ccc2c(c1)OCC2CNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine?
The InChIKey is QLZBWUKGFYLKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-6-15-14(5-1)13(10-19-15)9-18-8-12-4-3-7-16-17(12)21-11-20-16/h1-7,13,18H,8-11H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine has a molecular weight of 283.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine is sourced from PubChem (CID 79218764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).