N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide

C14H18N2O2 — CID 43369167

IUPACN-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)10-13(17)16-11-5-4-6-12(9-11)18-8-7-15/h4-6,9H,8,10H2,1-3H3,(H,16,17)
InChIKeyMFZYULXPAJEQSA-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.96
Rot. Bonds4

About N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide

N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide (PubChem CID 43369167) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
PubChem CID43369167
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC NameN-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(OCC#N)c1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)10-13(17)16-11-5-4-6-12(9-11)18-8-7-15/h4-6,9H,8,10H2,1-3H3,(H,16,17)
InChIKeyMFZYULXPAJEQSA-UHFFFAOYSA-N
XLogP2.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
3-[3-(cyanomethoxy)anilino]-3-oxopropanoic acid
CID 55049734
N-[3-(cyanomethoxy)phenyl]-2-methoxy-2-methylpropanamide
CID 113233319
[3-(cyanomethoxy)phenyl]urea
CID 43369607
4-amino-N-[3-(cyanomethoxy)phenyl]-3-methylbutanamide
CID 81075432
N-[3-(cyanomethoxy)phenyl]-3-ethoxypropanamide
CID 55091253
1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
1-[3-(cyanomethoxy)phenyl]-3-(3-methylphenyl)urea
CID 43369603
N-[3-(cyanomethoxy)phenyl]-4-ethoxybutanamide
CID 47228165
N-[3-(cyanomethoxy)phenyl]-2-(2-methoxyethylamino)acetamide
CID 79281343
N-[3-(cyanomethoxy)phenyl]-2,6-dimethylbenzamide
CID 103714251
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide (CID 43369167) is N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cccc(OCC#N)c1.
What is the InChIKey of N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide?
The InChIKey is MFZYULXPAJEQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)10-13(17)16-11-5-4-6-12(9-11)18-8-7-15/h4-6,9H,8,10H2,1-3H3,(H,16,17).
What are the key properties of N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide?
N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide has a molecular weight of 246.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 43369167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).