2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide

C13H17N3O4 — CID 81179530

IUPAC2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide
SMILESNCC1(CC(=O)Nc2ccc(O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17N3O4/c14-8-13(4-1-5-13)7-12(18)15-10-3-2-9(17)6-11(10)16(19)20/h2-3,6,17H,1,4-5,7-8,14H2,(H,15,18)
InChIKeyIPFRIXIIINXGFI-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.76
Rot. Bonds5

About 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide

2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide (PubChem CID 81179530) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide
PubChem CID81179530
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide
SMILESNCC1(CC(=O)Nc2ccc(O)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H17N3O4/c14-8-13(4-1-5-13)7-12(18)15-10-3-2-9(17)6-11(10)16(19)20/h2-3,6,17H,1,4-5,7-8,14H2,(H,15,18)
InChIKeyIPFRIXIIINXGFI-UHFFFAOYSA-N
XLogP1.76
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
2-(2-aminoethoxy)-N-(4-hydroxy-2-nitrophenyl)acetamide
CID 79473716
2-(azetidin-3-yl)-N-(4-hydroxy-2-nitrophenyl)acetamide
CID 64616370
3-(ethylamino)-N-(4-hydroxy-2-nitrophenyl)propanamide
CID 62832870
5-bromo-N-(4-hydroxy-2-nitrophenyl)pentanamide
CID 107908520
N-(4-hydroxy-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604610
N-(4-hydroxy-2-nitrophenyl)-2-piperidin-4-ylsulfanylacetamide
CID 114626685
2-[1-(aminomethyl)cyclobutyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 81178920
N-(4-hydroxy-2-nitrophenyl)-2-propoxyacetamide
CID 114018733
4-(methylamino)-3-nitrophenol
CID 22832045
2-[1-(aminomethyl)cyclobutyl]-N-(5-bromo-2-cyanophenyl)acetamide
CID 107798155
2-[1-(aminomethyl)cyclobutyl]-N-(2-methylsulfanylphenyl)acetamide
CID 81179881

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide (CID 81179530) is 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide is NCC1(CC(=O)Nc2ccc(O)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide?
The InChIKey is IPFRIXIIINXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-8-13(4-1-5-13)7-12(18)15-10-3-2-9(17)6-11(10)16(19)20/h2-3,6,17H,1,4-5,7-8,14H2,(H,15,18).
What are the key properties of 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide?
2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide has a molecular weight of 279.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclobutyl]-N-(4-hydroxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 81179530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).