3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide

C13H17N3O4 — CID 82989033

IUPAC3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC2CC(N)C2)c1
InChIInChI=1S/C13H17N3O4/c1-15(2)13(17)8-3-4-11(16(18)19)12(5-8)20-10-6-9(14)7-10/h3-5,9-10H,6-7,14H2,1-2H3
InChIKeyVGHXDWXRYWWIHH-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.17
Rot. Bonds4

About 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide

3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide (PubChem CID 82989033) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
PubChem CID82989033
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide
SMILESCN(C)C(=O)c1ccc([N+](=O)[O-])c(OC2CC(N)C2)c1
InChIInChI=1S/C13H17N3O4/c1-15(2)13(17)8-3-4-11(16(18)19)12(5-8)20-10-6-9(14)7-10/h3-5,9-10H,6-7,14H2,1-2H3
InChIKeyVGHXDWXRYWWIHH-UHFFFAOYSA-N
XLogP1.17
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
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

3-(5-chloro-2-nitrophenoxy)cyclobutan-1-amine
CID 66352004
3-[3-(methylaminomethyl)cyclobutyl]oxy-4-nitrobenzamide
CID 82988322
4-(3-aminoazetidin-1-yl)-N,N-dimethyl-3-nitrobenzamide
CID 82992525
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
CID 82988752
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
3-(3,4-dihydroxypyrrolidin-1-yl)-N,N-dimethyl-4-nitrobenzamide
CID 106673469
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
3-(5-fluoro-2-nitrophenoxy)cyclopentan-1-amine
CID 76781898
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
4-(5-fluoro-2-nitrophenoxy)cyclopentane-1,2-diol
CID 76781849

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide?
The IUPAC name of 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide (CID 82989033) is 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide.
What is the SMILES notation for 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide?
The canonical SMILES for 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide is CN(C)C(=O)c1ccc([N+](=O)[O-])c(OC2CC(N)C2)c1.
What is the InChIKey of 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide?
The InChIKey is VGHXDWXRYWWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15(2)13(17)8-3-4-11(16(18)19)12(5-8)20-10-6-9(14)7-10/h3-5,9-10H,6-7,14H2,1-2H3.
What are the key properties of 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide?
3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide has a molecular weight of 279.30 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclobutyl)oxy-N,N-dimethyl-4-nitrobenzamide is sourced from PubChem (CID 82989033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).