2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide

C11H14N4O5 — CID 43472575

IUPAC2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(N)=O
InChIInChI=1S/C11H14N4O5/c1-6(10(16)14-11(13)17)20-9-3-2-8(15(18)19)4-7(9)5-12/h2-4,6H,5,12H2,1H3,(H3,13,14,16,17)
InChIKeyLKYNBSMYWDBUGT-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.02
Rot. Bonds5

About 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide

2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide (PubChem CID 43472575) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
PubChem CID43472575
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(N)=O
InChIInChI=1S/C11H14N4O5/c1-6(10(16)14-11(13)17)20-9-3-2-8(15(18)19)4-7(9)5-12/h2-4,6H,5,12H2,1H3,(H3,13,14,16,17)
InChIKeyLKYNBSMYWDBUGT-UHFFFAOYSA-N
XLogP0.02
TPSA150.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
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

2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
N-ethyl-2-[2-(methylaminomethyl)-4-nitrophenoxy]propanamide
CID 43472642
N-ethyl-2-[2-(ethylaminomethyl)-4-nitrophenoxy]propanamide
CID 43472697
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342
2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
CID 60887470
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide (CID 43472575) is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide is CC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(N)=O.
What is the InChIKey of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide?
The InChIKey is LKYNBSMYWDBUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-6(10(16)14-11(13)17)20-9-3-2-8(15(18)19)4-7(9)5-12/h2-4,6H,5,12H2,1H3,(H3,13,14,16,17).
What are the key properties of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide?
2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide has a molecular weight of 282.26 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide is sourced from PubChem (CID 43472575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).