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

C17H16N2O4 — CID 133437812

IUPAC[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol
SMILESCc1c(CNc2cc(CO)ccc2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-11-13-4-2-3-5-16(13)23-17(11)9-18-14-8-12(10-20)6-7-15(14)19(21)22/h2-8,18,20H,9-10H2,1H3
InChIKeyYLTJCSKFXUGUIH-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.75
Rot. Bonds5

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

[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133437812) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol
PubChem CID133437812
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol
SMILESCc1c(CNc2cc(CO)ccc2[N+](=O)[O-])oc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-11-13-4-2-3-5-16(13)23-17(11)9-18-14-8-12(10-20)6-7-15(14)19(21)22/h2-8,18,20H,9-10H2,1H3
InChIKeyYLTJCSKFXUGUIH-UHFFFAOYSA-N
XLogP3.75
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.75
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-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol
CID 133437926
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133438068
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
CID 133438235
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
CID 133437637
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
1-[5-(hydroxymethyl)-2-nitroanilino]-2-thiophen-3-ylpropan-2-ol
CID 133437952

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol (CID 133437812) is [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol is Cc1c(CNc2cc(CO)ccc2[N+](=O)[O-])oc2ccccc12.
What is the InChIKey of [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is YLTJCSKFXUGUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11-13-4-2-3-5-16(13)23-17(11)9-18-14-8-12(10-20)6-7-15(14)19(21)22/h2-8,18,20H,9-10H2,1H3.
What are the key properties of [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol?
[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 312.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).