2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide

C14H21N3O4 — CID 43472580

IUPAC2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-9(13(18)16-14(2,3)4)21-12-6-5-11(17(19)20)7-10(12)8-15/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyAWDNOKJSQWIZKX-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide

2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide (PubChem CID 43472580) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
PubChem CID43472580
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(C)(C)C
InChIInChI=1S/C14H21N3O4/c1-9(13(18)16-14(2,3)4)21-12-6-5-11(17(19)20)7-10(12)8-15/h5-7,9H,8,15H2,1-4H3,(H,16,18)
InChIKeyAWDNOKJSQWIZKX-UHFFFAOYSA-N
XLogP1.74
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.74
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-[2-(aminomethyl)-4-nitrophenoxy]-N-carbamoylpropanamide
CID 43472575
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
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
1-[2-(aminomethyl)-4-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491769
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
2-[2-(methylaminomethyl)-4-nitrophenoxy]-N-prop-2-ynylpropanamide
CID 60887470
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988
2-[2-[1-(tert-butylamino)-1-oxopropan-2-yl]oxyphenyl]acetic acid
CID 80741308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide?
The IUPAC name of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide (CID 43472580) is 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide?
The canonical SMILES for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide is CC(Oc1ccc([N+](=O)[O-])cc1CN)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide?
The InChIKey is AWDNOKJSQWIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(13(18)16-14(2,3)4)21-12-6-5-11(17(19)20)7-10(12)8-15/h5-7,9H,8,15H2,1-4H3,(H,16,18).
What are the key properties of 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide?
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide has a molecular weight of 295.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide is sourced from PubChem (CID 43472580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).