2-[(2-methoxyethylamino)methyl]-5-nitroaniline

C10H15N3O3 — CID 68706277

IUPAC2-[(2-methoxyethylamino)methyl]-5-nitroaniline
SMILESCOCCNCc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H15N3O3/c1-16-5-4-12-7-8-2-3-9(13(14)15)6-10(8)11/h2-3,6,12H,4-5,7,11H2,1H3
InChIKeyJGHKGNLUPGFVBK-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.91
Rot. Bonds6

About 2-[(2-methoxyethylamino)methyl]-5-nitroaniline

2-[(2-methoxyethylamino)methyl]-5-nitroaniline (PubChem CID 68706277) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-[(2-methoxyethylamino)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-[(2-methoxyethylamino)methyl]-5-nitroaniline
PubChem CID68706277
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-[(2-methoxyethylamino)methyl]-5-nitroaniline
SMILESCOCCNCc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H15N3O3/c1-16-5-4-12-7-8-2-3-9(13(14)15)6-10(8)11/h2-3,6,12H,4-5,7,11H2,1H3
InChIKeyJGHKGNLUPGFVBK-UHFFFAOYSA-N
XLogP0.91
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
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-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
2-(2,4-dinitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 66222655
N-(2-methoxyethyl)-2-(2-methoxy-5-nitrophenyl)ethanamine
CID 62550623
3-methoxypropan-1-amine;2-methyl-5-nitroaniline
CID 159209336
N-[[2-(2,3-dichloroprop-2-enoxy)-5-nitrophenyl]methyl]-2-methoxyethanamine
CID 79166850
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
N-[(2-chloro-5-nitrophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43462346
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
N-[(2-methyl-4-nitrophenyl)methyl]-2-(trimethylsilylmethoxy)ethanamine
CID 177253709
N'-(2-bromo-4-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83030287
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205883

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyethylamino)methyl]-5-nitroaniline?
The IUPAC name of 2-[(2-methoxyethylamino)methyl]-5-nitroaniline (CID 68706277) is 2-[(2-methoxyethylamino)methyl]-5-nitroaniline.
What is the SMILES notation for 2-[(2-methoxyethylamino)methyl]-5-nitroaniline?
The canonical SMILES for 2-[(2-methoxyethylamino)methyl]-5-nitroaniline is COCCNCc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-[(2-methoxyethylamino)methyl]-5-nitroaniline?
The InChIKey is JGHKGNLUPGFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-16-5-4-12-7-8-2-3-9(13(14)15)6-10(8)11/h2-3,6,12H,4-5,7,11H2,1H3.
What are the key properties of 2-[(2-methoxyethylamino)methyl]-5-nitroaniline?
2-[(2-methoxyethylamino)methyl]-5-nitroaniline has a molecular weight of 225.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyethylamino)methyl]-5-nitroaniline is sourced from PubChem (CID 68706277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).