N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide

C13H18N2O5 — CID 61485850

IUPACN-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
SMILESCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-11(15(18)19)7-10(12)8-16/h4-5,7,16H,2-3,6,8-9H2,1H3,(H,14,17)
InChIKeyCJMDJDNGBIMCOI-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.38
Rot. Bonds8

About N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide

N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide (PubChem CID 61485850) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
PubChem CID61485850
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
SMILESCCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-11(15(18)19)7-10(12)8-16/h4-5,7,16H,2-3,6,8-9H2,1H3,(H,14,17)
InChIKeyCJMDJDNGBIMCOI-UHFFFAOYSA-N
XLogP1.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
N-butyl-2-(4-formyl-2-nitrophenoxy)acetamide
CID 40691331

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide?
The IUPAC name of N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide (CID 61485850) is N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide.
What is the SMILES notation for N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide?
The canonical SMILES for N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide is CCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide?
The InChIKey is CJMDJDNGBIMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-3-6-14-13(17)9-20-12-5-4-11(15(18)19)7-10(12)8-16/h4-5,7,16H,2-3,6,8-9H2,1H3,(H,14,17).
What are the key properties of N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide?
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide has a molecular weight of 282.30 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide is sourced from PubChem (CID 61485850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).