2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine

C21H23N3O3 — CID 11574150

IUPAC2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H23N3O3/c1-15-5-4-11-23(15)12-10-18-14-16-13-17(8-9-21(16)27-18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,13-15,22H,4-5,10-12H2,1H3/t15-/m1/s1
InChIKeyBRNUYGZFXCZDOD-OAHLLOKOSA-N
MW365.43 g/mol
LogP5.11
Rot. Bonds6

About 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine

2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine (PubChem CID 11574150) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine
PubChem CID11574150
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine
SMILESC[C@@H]1CCCN1CCc1cc2cc(Nc3ccccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H23N3O3/c1-15-5-4-11-23(15)12-10-18-14-16-13-17(8-9-21(16)27-18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,13-15,22H,4-5,10-12H2,1H3/t15-/m1/s1
InChIKeyBRNUYGZFXCZDOD-OAHLLOKOSA-N
XLogP5.11
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine?
The IUPAC name of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine (CID 11574150) is 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine.
What is the SMILES notation for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine?
The canonical SMILES for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine is C[C@@H]1CCCN1CCc1cc2cc(Nc3ccccc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine?
The InChIKey is BRNUYGZFXCZDOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-15-5-4-11-23(15)12-10-18-14-16-13-17(8-9-21(16)27-18)22-19-6-2-3-7-20(19)24(25)26/h2-3,6-9,13-15,22H,4-5,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine?
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine has a molecular weight of 365.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-N-(2-nitrophenyl)-1-benzofuran-5-amine is sourced from PubChem (CID 11574150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).