2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide

C13H19N3O4 — CID 43137713

IUPAC2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-15(4-2)13(17)9-20-12-6-5-10(8-14)7-11(12)16(18)19/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyCPSPIZYGKBGGJA-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.30
Rot. Bonds7

About 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide

2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide (PubChem CID 43137713) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
PubChem CID43137713
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-15(4-2)13(17)9-20-12-6-5-10(8-14)7-11(12)16(18)19/h5-7H,3-4,8-9,14H2,1-2H3
InChIKeyCPSPIZYGKBGGJA-UHFFFAOYSA-N
XLogP1.30
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
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

N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848
2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61489699
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
N-(2-cyanoethyl)-N-ethyl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 87018691
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide (CID 43137713) is 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide?
The InChIKey is CPSPIZYGKBGGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-15(4-2)13(17)9-20-12-6-5-10(8-14)7-11(12)16(18)19/h5-7H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide?
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide has a molecular weight of 281.31 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 43137713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).