2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide

C13H19N3O5 — CID 61489699

IUPAC2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-9(7-20-2)15-13(17)8-21-12-4-3-10(6-14)5-11(12)16(18)19/h3-5,9H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyXELIUDCYIGEYSV-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.58
Rot. Bonds8

About 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide

2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 61489699) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID61489699
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-9(7-20-2)15-13(17)8-21-12-4-3-10(6-14)5-11(12)16(18)19/h3-5,9H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyXELIUDCYIGEYSV-UHFFFAOYSA-N
XLogP0.58
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-[4-(2-aminoethyl)-2-methoxyphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488137
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60877749
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
2-[4-(2-aminopropyl)-2-bromophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63052526
N-[(2R)-heptan-2-yl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 9338696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide (CID 61489699) is 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)COc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is XELIUDCYIGEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-9(7-20-2)15-13(17)8-21-12-4-3-10(6-14)5-11(12)16(18)19/h3-5,9H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 297.31 g/mol, XLogP of 0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 61489699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).