1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine

C14H14N2O4 — CID 61004259

IUPAC1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc3O2)o1
InChIInChI=1S/C14H14N2O4/c17-16(18)14-6-5-11(20-14)8-15-9-12-7-10-3-1-2-4-13(10)19-12/h1-6,12,15H,7-9H2
InChIKeyRLBWAGQJBAHAKY-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.28
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine

1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (PubChem CID 61004259) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
PubChem CID61004259
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CNCC2Cc3ccccc3O2)o1
InChIInChI=1S/C14H14N2O4/c17-16(18)14-6-5-11(20-14)8-15-9-12-7-10-3-1-2-4-13(10)19-12/h1-6,12,15H,7-9H2
InChIKeyRLBWAGQJBAHAKY-UHFFFAOYSA-N
XLogP2.28
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
CID 19065252
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 66365130
N-[(5-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 54895688
1-(2,3-dihydro-1-benzofuran-2-yl)-N-(1H-pyrrol-2-ylmethyl)methanamine
CID 62338719
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 63050382
N-[(5-nitrofuran-2-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62879581
methyl 5-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]furan-3-carboxylate
CID 104585915
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methyl-3-nitroaniline
CID 62912118

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine (CID 61004259) is 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CNCC2Cc3ccccc3O2)o1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
The InChIKey is RLBWAGQJBAHAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-16(18)14-6-5-11(20-14)8-15-9-12-7-10-3-1-2-4-13(10)19-12/h1-6,12,15H,7-9H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine?
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine has a molecular weight of 274.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(5-nitrofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 61004259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).