2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol

C15H16N2O3 — CID 115656030

IUPAC2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCNCc1ccccc1O
InChIInChI=1S/C15H16N2O3/c18-15-8-4-2-6-13(15)11-16-10-9-12-5-1-3-7-14(12)17(19)20/h1-8,16,18H,9-11H2
InChIKeyYXSHMYQBXTZORA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.63
Rot. Bonds6

About 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol

2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol (PubChem CID 115656030) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
PubChem CID115656030
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCNCc1ccccc1O
InChIInChI=1S/C15H16N2O3/c18-15-8-4-2-6-13(15)11-16-10-9-12-5-1-3-7-14(12)17(19)20/h1-8,16,18H,9-11H2
InChIKeyYXSHMYQBXTZORA-UHFFFAOYSA-N
XLogP2.63
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
2-(2-nitrophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63063473
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
3-[2-(2-nitrophenyl)ethylamino]propanamide
CID 55146808
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
CID 158478139

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol (CID 115656030) is 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol is O=[N+]([O-])c1ccccc1CCNCc1ccccc1O.
What is the InChIKey of 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol?
The InChIKey is YXSHMYQBXTZORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15-8-4-2-6-13(15)11-16-10-9-12-5-1-3-7-14(12)17(19)20/h1-8,16,18H,9-11H2.
What are the key properties of 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol?
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol has a molecular weight of 272.30 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 115656030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).