N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide

C13H18N4O — CID 63222153

IUPACN-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
SMILESCC(CC#N)N(C)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H18N4O/c1-10(7-8-14)17(2)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7,9,15H2,1-2H3,(H,16,18)
InChIKeyXIAZNZCEUAWQQY-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.44
Rot. Bonds5

About N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide

N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide (PubChem CID 63222153) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
PubChem CID63222153
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
SMILESCC(CC#N)N(C)CC(=O)Nc1ccc(N)cc1
InChIInChI=1S/C13H18N4O/c1-10(7-8-14)17(2)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7,9,15H2,1-2H3,(H,16,18)
InChIKeyXIAZNZCEUAWQQY-UHFFFAOYSA-N
XLogP1.44
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-fluorophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63225825
N-(2-amino-6-methylphenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 55174325
N-(4-aminophenyl)-2-[ethyl(methyl)amino]acetamide
CID 43263037
N-(4-aminophenyl)-2-[methyl(2-methylbutyl)amino]acetamide
CID 43295413
2-[1-hydroxypropan-2-yl(methyl)amino]-N-(4-propan-2-ylphenyl)acetamide
CID 115772236
2-[1-cyanopropan-2-yl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78889854
N-(4-aminophenyl)-2-[N-(2-cyanoethyl)anilino]acetamide
CID 43824011
N-(4-cyanophenyl)-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 41176479
N-(4-aminophenyl)-3-(diethylamino)butanamide
CID 57129481
N-(4-aminophenyl)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]acetamide
CID 43374598
N-(4-aminophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 61425121
N-(4-aminophenyl)-2-[2-cyanopropyl(methyl)amino]propanamide
CID 54992578

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide?
The IUPAC name of N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide (CID 63222153) is N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide.
What is the SMILES notation for N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide?
The canonical SMILES for N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide is CC(CC#N)N(C)CC(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide?
The InChIKey is XIAZNZCEUAWQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(7-8-14)17(2)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7,9,15H2,1-2H3,(H,16,18).
What are the key properties of N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide?
N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide has a molecular weight of 246.31 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide is sourced from PubChem (CID 63222153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).