2-nitro-5-(2-phenylmethoxyethoxy)aniline

C15H16N2O4 — CID 21450211

IUPAC2-nitro-5-(2-phenylmethoxyethoxy)aniline
SMILESNc1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c16-14-10-13(6-7-15(14)17(18)19)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,16H2
InChIKeyJJIHMOIYVVZMFC-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.77
Rot. Bonds7

About 2-nitro-5-(2-phenylmethoxyethoxy)aniline

2-nitro-5-(2-phenylmethoxyethoxy)aniline (PubChem CID 21450211) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-nitro-5-(2-phenylmethoxyethoxy)aniline.

Molecular Properties

Compound Name2-nitro-5-(2-phenylmethoxyethoxy)aniline
PubChem CID21450211
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-nitro-5-(2-phenylmethoxyethoxy)aniline
SMILESNc1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O4/c16-14-10-13(6-7-15(14)17(18)19)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,16H2
InChIKeyJJIHMOIYVVZMFC-UHFFFAOYSA-N
XLogP2.77
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
5-[(2-bromophenyl)methoxy]-2-nitroaniline
CID 106752101
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
5-benzyl-2-nitroaniline
CID 166873369
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
1-nitro-2-[(E)-2-nitro(213C)ethenyl]-4-phenylmethoxybenzene
CID 169444921

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-phenylmethoxyethoxy)aniline?
The IUPAC name of 2-nitro-5-(2-phenylmethoxyethoxy)aniline (CID 21450211) is 2-nitro-5-(2-phenylmethoxyethoxy)aniline.
What is the SMILES notation for 2-nitro-5-(2-phenylmethoxyethoxy)aniline?
The canonical SMILES for 2-nitro-5-(2-phenylmethoxyethoxy)aniline is Nc1cc(OCCOCc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(2-phenylmethoxyethoxy)aniline?
The InChIKey is JJIHMOIYVVZMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-14-10-13(6-7-15(14)17(18)19)21-9-8-20-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,16H2.
What are the key properties of 2-nitro-5-(2-phenylmethoxyethoxy)aniline?
2-nitro-5-(2-phenylmethoxyethoxy)aniline has a molecular weight of 288.30 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-phenylmethoxyethoxy)aniline is sourced from PubChem (CID 21450211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).