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

C12H17N3O4 — CID 62325659

IUPAC3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
SMILESCCNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-14-12(16)5-6-19-11-7-9(8-13)3-4-10(11)15(17)18/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyHGJSCMBHHIWWIF-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.96
Rot. Bonds7

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

3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide (PubChem CID 62325659) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
PubChem CID62325659
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
SMILESCCNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-2-14-12(16)5-6-19-11-7-9(8-13)3-4-10(11)15(17)18/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16)
InChIKeyHGJSCMBHHIWWIF-UHFFFAOYSA-N
XLogP0.96
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.96
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-methylpropanamide
CID 55061291
N-ethyl-3-(5-formyl-2-nitrophenoxy)propanamide
CID 62326492
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
CID 62116209
[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-propylpropanamide
CID 62114280

Frequently Asked Questions

What is the IUPAC name of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide?
The IUPAC name of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide (CID 62325659) is 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide.
What is the SMILES notation for 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide?
The canonical SMILES for 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide is CCNC(=O)CCOc1cc(CN)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide?
The InChIKey is HGJSCMBHHIWWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-14-12(16)5-6-19-11-7-9(8-13)3-4-10(11)15(17)18/h3-4,7H,2,5-6,8,13H2,1H3,(H,14,16).
What are the key properties of 3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide?
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide has a molecular weight of 267.28 g/mol, XLogP of 0.96, 7 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-ethylpropanamide is sourced from PubChem (CID 62325659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).