2-[5-(aminomethyl)-2-nitrophenoxy]butanamide

C11H15N3O4 — CID 62900391

IUPAC2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
SMILESCCC(Oc1cc(CN)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H15N3O4/c1-2-9(11(13)15)18-10-5-7(6-12)3-4-8(10)14(16)17/h3-5,9H,2,6,12H2,1H3,(H2,13,15)
InChIKeyJFIZAYFWJCMQMD-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.70
Rot. Bonds6

About 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide

2-[5-(aminomethyl)-2-nitrophenoxy]butanamide (PubChem CID 62900391) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
PubChem CID62900391
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
SMILESCCC(Oc1cc(CN)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H15N3O4/c1-2-9(11(13)15)18-10-5-7(6-12)3-4-8(10)14(16)17/h3-5,9H,2,6,12H2,1H3,(H2,13,15)
InChIKeyJFIZAYFWJCMQMD-UHFFFAOYSA-N
XLogP0.70
TPSA121.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.70
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-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
2-[4-(ethylaminomethyl)-2-nitrophenoxy]butanamide
CID 62901529
2-[5-(aminomethyl)-2-nitrophenoxy]-N-propylpropanamide
CID 62114280
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
2-(3-chloro-4-nitrophenoxy)butanamide
CID 62899545
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide?
The IUPAC name of 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide (CID 62900391) is 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide.
What is the SMILES notation for 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide?
The canonical SMILES for 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide is CCC(Oc1cc(CN)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide?
The InChIKey is JFIZAYFWJCMQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-2-9(11(13)15)18-10-5-7(6-12)3-4-8(10)14(16)17/h3-5,9H,2,6,12H2,1H3,(H2,13,15).
What are the key properties of 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide?
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide has a molecular weight of 253.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-2-nitrophenoxy]butanamide is sourced from PubChem (CID 62900391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).