N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide

C13H17N3O — CID 84816804

IUPACN-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC(C#N)c1ccc(C)cc1
InChIInChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)13(9-14)16-8-7-15-11(2)17/h3-6,13,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyMXXCMUCOMLBPHA-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.29
Rot. Bonds5

About N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide

N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide (PubChem CID 84816804) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
PubChem CID84816804
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC NameN-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNC(C#N)c1ccc(C)cc1
InChIInChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)13(9-14)16-8-7-15-11(2)17/h3-6,13,16H,7-8H2,1-2H3,(H,15,17)
InChIKeyMXXCMUCOMLBPHA-UHFFFAOYSA-N
XLogP1.29
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[cyano-(4-fluorophenyl)methyl]amino]propyl]acetamide
CID 84817840
N-[2-[[cyano(thiophen-3-yl)methyl]amino]ethyl]acetamide
CID 84816863
N-[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 28684626
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
N-[3-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]propyl]acetamide
CID 84817831
2-(2-methoxyethylamino)-2-(4-methylphenyl)acetonitrile
CID 62542043
2-[3-(dimethylamino)propylamino]-2-(4-methylphenyl)acetonitrile
CID 112500742
N-[3-[[cyano(thiophen-3-yl)methyl]amino]propyl]acetamide
CID 84817868
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
N-[2-[[2-hydroxy-2-(4-methylphenyl)ethyl]amino]ethyl]acetamide
CID 82312252
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide (CID 84816804) is N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide is CC(=O)NCCNC(C#N)c1ccc(C)cc1.
What is the InChIKey of N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide?
The InChIKey is MXXCMUCOMLBPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10-3-5-12(6-4-10)13(9-14)16-8-7-15-11(2)17/h3-6,13,16H,7-8H2,1-2H3,(H,15,17).
What are the key properties of N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide?
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide is sourced from PubChem (CID 84816804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).