4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide

C13H17N3O2 — CID 107805124

IUPAC4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C13H17N3O2/c1-9-4-3-5-12(11(9)8-15)16-13(17)6-10(7-14)18-2/h3-5,10H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyQRIKHFOMSQUCMV-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.17
Rot. Bonds5

About 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide

4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide (PubChem CID 107805124) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide.

Molecular Properties

Compound Name4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide
PubChem CID107805124
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide
SMILESCOC(CN)CC(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C13H17N3O2/c1-9-4-3-5-12(11(9)8-15)16-13(17)6-10(7-14)18-2/h3-5,10H,6-7,14H2,1-2H3,(H,16,17)
InChIKeyQRIKHFOMSQUCMV-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-cyano-3-methylphenyl)-3-cyclopropylpropanamide
CID 114003160
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide
CID 107805055
N-(2-cyano-3-methylphenyl)-5-hydroxypentanamide
CID 107801603
4-amino-N-(3-chloro-2-fluorophenyl)-3-methoxybutanamide
CID 103154278
2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133
N-(2-cyano-3-methylphenyl)-4-ethoxybutanamide
CID 113241608
4-amino-3-methoxy-N-(2-methyl-6-propan-2-ylphenyl)butanamide;hydrochloride
CID 120586519
2-(2-aminophenoxy)-N-(2-cyano-3-methylphenyl)acetamide
CID 107802424
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide?
The IUPAC name of 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide (CID 107805124) is 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide.
What is the SMILES notation for 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide?
The canonical SMILES for 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide is COC(CN)CC(=O)Nc1cccc(C)c1C#N.
What is the InChIKey of 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide?
The InChIKey is QRIKHFOMSQUCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-4-3-5-12(11(9)8-15)16-13(17)6-10(7-14)18-2/h3-5,10H,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide?
4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide has a molecular weight of 247.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide is sourced from PubChem (CID 107805124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).