3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide

C11H15N3O4 — CID 55061291

IUPAC3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-13-11(15)4-5-18-10-6-8(7-12)2-3-9(10)14(16)17/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyXNPZGYRPJINDON-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.57
Rot. Bonds6

About 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide

3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide (PubChem CID 55061291) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
PubChem CID55061291
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-13-11(15)4-5-18-10-6-8(7-12)2-3-9(10)14(16)17/h2-3,6H,4-5,7,12H2,1H3,(H,13,15)
InChIKeyXNPZGYRPJINDON-UHFFFAOYSA-N
XLogP0.57
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.57
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-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
3-[3-[3-(methylamino)-3-oxopropoxy]-4-nitrophenyl]prop-2-enoic acid
CID 76939815
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methanamine
CID 106450080
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
CID 62116209
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide?
The IUPAC name of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide (CID 55061291) is 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide.
What is the SMILES notation for 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide?
The canonical SMILES for 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide is CNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide?
The InChIKey is XNPZGYRPJINDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-13-11(15)4-5-18-10-6-8(7-12)2-3-9(10)14(16)17/h2-3,6H,4-5,7,12H2,1H3,(H,13,15).
What are the key properties of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide?
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide has a molecular weight of 253.26 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide is sourced from PubChem (CID 55061291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).