2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide

C13H17N3O4 — CID 62116209

IUPAC2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
SMILESNCc1ccc([N+](=O)[O-])c(OCC(=O)NCC2CC2)c1
InChIInChI=1S/C13H17N3O4/c14-6-10-3-4-11(16(18)19)12(5-10)20-8-13(17)15-7-9-1-2-9/h3-5,9H,1-2,6-8,14H2,(H,15,17)
InChIKeyXVLVEPIRQLWRTP-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.96
Rot. Bonds7

About 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide

2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide (PubChem CID 62116209) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
PubChem CID62116209
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide
SMILESNCc1ccc([N+](=O)[O-])c(OCC(=O)NCC2CC2)c1
InChIInChI=1S/C13H17N3O4/c14-6-10-3-4-11(16(18)19)12(5-10)20-8-13(17)15-7-9-1-2-9/h3-5,9H,1-2,6-8,14H2,(H,15,17)
InChIKeyXVLVEPIRQLWRTP-UHFFFAOYSA-N
XLogP0.96
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
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

2-(3-chloro-4-nitrophenoxy)-N-(cyclopropylmethyl)acetamide
CID 47443106
3-[5-(aminomethyl)-2-nitrophenoxy]-N-ethylpropanamide
CID 62325659
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
3-[5-(aminomethyl)-2-nitrophenoxy]-N-methylpropanamide
CID 55061291
N-(cyclohexylmethyl)-2-[2-nitro-5-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 17434971
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 62116596
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
[3-(3,4-dimethylcyclohexyl)oxy-4-nitrophenyl]methanamine
CID 64740546
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide (CID 62116209) is 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide is NCc1ccc([N+](=O)[O-])c(OCC(=O)NCC2CC2)c1.
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide?
The InChIKey is XVLVEPIRQLWRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-6-10-3-4-11(16(18)19)12(5-10)20-8-13(17)15-7-9-1-2-9/h3-5,9H,1-2,6-8,14H2,(H,15,17).
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide?
2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide has a molecular weight of 279.30 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 2-[5-(aminomethyl)-2-nitrophenoxy]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 62116209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).