2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine

C17H18N2O3 — CID 43825096

IUPAC2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine
SMILESCc1cc([N+](=O)[O-])cc(C(N)C2Cc3ccccc3O2)c1C
InChIInChI=1S/C17H18N2O3/c1-10-7-13(19(20)21)9-14(11(10)2)17(18)16-8-12-5-3-4-6-15(12)22-16/h3-7,9,16-17H,8,18H2,1-2H3
InChIKeyAYBVFBDKMCYKCA-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.22
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine

2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine (PubChem CID 43825096) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine
PubChem CID43825096
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine
SMILESCc1cc([N+](=O)[O-])cc(C(N)C2Cc3ccccc3O2)c1C
InChIInChI=1S/C17H18N2O3/c1-10-7-13(19(20)21)9-14(11(10)2)17(18)16-8-12-5-3-4-6-15(12)22-16/h3-7,9,16-17H,8,18H2,1-2H3
InChIKeyAYBVFBDKMCYKCA-UHFFFAOYSA-N
XLogP3.22
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine?
The IUPAC name of 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine (CID 43825096) is 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine?
The canonical SMILES for 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine is Cc1cc([N+](=O)[O-])cc(C(N)C2Cc3ccccc3O2)c1C.
What is the InChIKey of 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine?
The InChIKey is AYBVFBDKMCYKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-7-13(19(20)21)9-14(11(10)2)17(18)16-8-12-5-3-4-6-15(12)22-16/h3-7,9,16-17H,8,18H2,1-2H3.
What are the key properties of 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine?
2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine has a molecular weight of 298.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-2-yl-(2,3-dimethyl-5-nitrophenyl)methanamine is sourced from PubChem (CID 43825096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).