[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol

C17H16N2O4 — CID 133437926

IUPAC[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCCc1cc2ccccc2o1
InChIInChI=1S/C17H16N2O4/c20-11-12-5-6-16(19(21)22)15(9-12)18-8-7-14-10-13-3-1-2-4-17(13)23-14/h1-6,9-10,18,20H,7-8,11H2
InChIKeyXYYFFMBBJJXMLW-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.49
Rot. Bonds6

About [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol

[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol (PubChem CID 133437926) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol
PubChem CID133437926
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCCc1cc2ccccc2o1
InChIInChI=1S/C17H16N2O4/c20-11-12-5-6-16(19(21)22)15(9-12)18-8-7-14-10-13-3-1-2-4-17(13)23-14/h1-6,9-10,18,20H,7-8,11H2
InChIKeyXYYFFMBBJJXMLW-UHFFFAOYSA-N
XLogP3.49
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437812
1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate
CID 134033342
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
3-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]chromen-2-one
CID 175857835
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133438068
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol (CID 133437926) is [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1NCCc1cc2ccccc2o1.
What is the InChIKey of [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol?
The InChIKey is XYYFFMBBJJXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-11-12-5-6-16(19(21)22)15(9-12)18-8-7-14-10-13-3-1-2-4-17(13)23-14/h1-6,9-10,18,20H,7-8,11H2.
What are the key properties of [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol?
[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol has a molecular weight of 312.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).