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

C13H17N3O2 — CID 43708782

IUPAC2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H17N3O2/c1-9(2)12(15)13(17)16-10-4-3-5-11(8-10)18-7-6-14/h3-5,8-9,12H,7,15H2,1-2H3,(H,16,17)
InChIKeyKMWJZIBBUWJIDZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.51
Rot. Bonds5

About 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide

2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide (PubChem CID 43708782) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
PubChem CID43708782
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C13H17N3O2/c1-9(2)12(15)13(17)16-10-4-3-5-11(8-10)18-7-6-14/h3-5,8-9,12H,7,15H2,1-2H3,(H,16,17)
InChIKeyKMWJZIBBUWJIDZ-UHFFFAOYSA-N
XLogP1.51
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
(2R)-2-amino-N-[3-(cyanomethoxy)phenyl]-4-methylpentanamide
CID 104902849
2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284740
(2S)-2-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284742
3-amino-4-[3-(cyanomethoxy)anilino]-4-oxobutanoic acid
CID 64897249
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
CID 39350922
2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-methylbutanamide;hydrochloride
CID 119277909
[3-(cyanomethoxy)phenyl]urea
CID 43369607
4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 81075432
(2R)-2-amino-N-(3-butan-2-yloxyphenyl)-3-methylbutanamide
CID 79013272
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 61178920

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The IUPAC name of 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide (CID 43708782) is 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide is CC(C)C(N)C(=O)Nc1cccc(OCC#N)c1.
What is the InChIKey of 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
The InChIKey is KMWJZIBBUWJIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(2)12(15)13(17)16-10-4-3-5-11(8-10)18-7-6-14/h3-5,8-9,12H,7,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide?
2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide is sourced from PubChem (CID 43708782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).