2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide

C14H17N3O4 — CID 60887470

IUPAC2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1CNC
InChIInChI=1S/C14H17N3O4/c1-4-7-16-14(18)10(2)21-13-6-5-12(17(19)20)8-11(13)9-15-3/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyFLGAJEDIBZZRIO-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.83
Rot. Bonds7

About 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide

2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide (PubChem CID 60887470) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
PubChem CID60887470
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1CNC
InChIInChI=1S/C14H17N3O4/c1-4-7-16-14(18)10(2)21-13-6-5-12(17(19)20)8-11(13)9-15-3/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,16,18)
InChIKeyFLGAJEDIBZZRIO-UHFFFAOYSA-N
XLogP0.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[2-(methylaminomethyl)-4-nitrophenoxy]propanamide
CID 43472642
N-ethyl-2-[2-(ethylaminomethyl)-4-nitrophenoxy]propanamide
CID 43472697
2-(4-cyano-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 47449675
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
2-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
CID 43472575
(2S)-2-(2-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 9410254
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 112608452
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888
2-(3-chloro-4-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 79823310
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide (CID 60887470) is 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc([N+](=O)[O-])cc1CNC.
What is the InChIKey of 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is FLGAJEDIBZZRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-7-16-14(18)10(2)21-13-6-5-12(17(19)20)8-11(13)9-15-3/h1,5-6,8,10,15H,7,9H2,2-3H3,(H,16,18).
What are the key properties of 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide?
2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 291.31 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 60887470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).