N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine

C16H13NO3 — CID 80700752

IUPACN-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1ccc2c(CNc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C16H13NO3/c1-2-4-14-13(3-1)11(9-18-14)8-17-12-5-6-15-16(7-12)20-10-19-15/h1-7,9,17H,8,10H2
InChIKeyFQFPKLYYWAZVIJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.77
Rot. Bonds3

About N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine

N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 80700752) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID80700752
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC NameN-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1ccc2c(CNc3ccc4c(c3)OCO4)coc2c1
InChIInChI=1S/C16H13NO3/c1-2-4-14-13(3-1)11(9-18-14)8-17-12-5-6-15-16(7-12)20-10-19-15/h1-7,9,17H,8,10H2
InChIKeyFQFPKLYYWAZVIJ-UHFFFAOYSA-N
XLogP3.77
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-3-[(dimethylamino)methyl]aniline
CID 80700341
N-(1-benzofuran-3-ylmethyl)quinolin-6-amine
CID 80700880
N-(1-benzofuran-3-ylmethyl)-6-bromopyridin-3-amine
CID 103934299
3-(1-benzofuran-3-ylmethylamino)benzoic acid
CID 80701632
N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
CID 66416394
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
N-(1-benzofuran-3-ylmethyl)-3-fluoro-5-nitroaniline
CID 107334592
N-(1-benzofuran-3-ylmethyl)-2,4,6-trifluoroaniline
CID 80701760
N-(1-benzofuran-3-ylmethyl)-2-fluoroaniline
CID 80701548
2-(1-benzofuran-3-ylmethylamino)-2-methylpropanenitrile
CID 115129363
N-(quinolin-2-ylmethyl)-1,3-benzodioxol-5-amine
CID 28774891

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 80700752) is N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine is c1ccc2c(CNc3ccc4c(c3)OCO4)coc2c1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is FQFPKLYYWAZVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-2-4-14-13(3-1)11(9-18-14)8-17-12-5-6-15-16(7-12)20-10-19-15/h1-7,9,17H,8,10H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine?
N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 267.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 80700752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).