2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide

C13H17N3O — CID 168520610

IUPAC2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
SMILESCc1cccc(NC(=O)CC#N)c1NC(C)C
InChIInChI=1S/C13H17N3O/c1-9(2)15-13-10(3)5-4-6-11(13)16-12(17)7-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyBESXYGHRJGORMW-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.67
Rot. Bonds4

About 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide

2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide (PubChem CID 168520610) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
PubChem CID168520610
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide
SMILESCc1cccc(NC(=O)CC#N)c1NC(C)C
InChIInChI=1S/C13H17N3O/c1-9(2)15-13-10(3)5-4-6-11(13)16-12(17)7-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17)
InChIKeyBESXYGHRJGORMW-UHFFFAOYSA-N
XLogP2.67
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 3634082
N-[2-[(2-cyanoacetyl)amino]phenyl]-2-methylbenzamide
CID 108922967
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
2-[[3-methyl-2-(propan-2-ylamino)anilino]methylidene]propanedinitrile
CID 168541826
2-cyano-N-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]acetamide
CID 168521728
2-cyano-N-(2,3,4-trimethylphenyl)acetamide
CID 115172937
4-[(2-cyanoacetyl)amino]-N-(2,3-dimethylphenyl)benzamide
CID 168520811
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-cyano-N-(2,6-diethylphenyl)acetamide
CID 2380490
2-cyano-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 168521727
2-cyano-N-[2-(2-methylphenyl)-1,3-dioxoisoindol-4-yl]acetamide
CID 168522994
N-(3-chloro-2,6-dimethylphenyl)-2-cyanoacetamide
CID 82677698

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide?
The IUPAC name of 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide (CID 168520610) is 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide?
The canonical SMILES for 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide is Cc1cccc(NC(=O)CC#N)c1NC(C)C.
What is the InChIKey of 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide?
The InChIKey is BESXYGHRJGORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)15-13-10(3)5-4-6-11(13)16-12(17)7-8-14/h4-6,9,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide?
2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide has a molecular weight of 231.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-methyl-2-(propan-2-ylamino)phenyl]acetamide is sourced from PubChem (CID 168520610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).