4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide

C13H17N3O2 — CID 81075432

IUPAC4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(9-15)7-13(17)16-11-3-2-4-12(8-11)18-6-5-14/h2-4,8,10H,6-7,9,15H2,1H3,(H,16,17)
InChIKeyPYSAALWMNHNDDO-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.51
Rot. Bonds6

About 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide

4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide (PubChem CID 81075432) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
PubChem CID81075432
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H17N3O2/c1-10(9-15)7-13(17)16-11-3-2-4-12(8-11)18-6-5-14/h2-4,8,10H,6-7,9,15H2,1H3,(H,16,17)
InChIKeyPYSAALWMNHNDDO-UHFFFAOYSA-N
XLogP1.51
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 43708782
[3-(cyanomethoxy)phenyl]urea
CID 43369607
N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
CID 43369167
7-amino-N-[3-(cyanomethoxy)phenyl]heptanamide
CID 43708790
(2R)-2-amino-N-[3-(cyanomethoxy)phenyl]-4-methylpentanamide
CID 104902849
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
methyl 2-[3-(cyanomethoxy)anilino]propanoate
CID 66172112
N-[3-(cyanomethoxy)phenyl]-3-ethoxypropanamide
CID 55091253
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The IUPAC name of 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide (CID 81075432) is 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The canonical SMILES for 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide is CC(CN)CC(=O)Nc1cccc(OCC#N)c1.
What is the InChIKey of 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The InChIKey is PYSAALWMNHNDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(9-15)7-13(17)16-11-3-2-4-12(8-11)18-6-5-14/h2-4,8,10H,6-7,9,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide is sourced from PubChem (CID 81075432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).