N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide

C13H15N5O — CID 43375756

IUPACN-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide
SMILESCc1ccc(NC(=O)CN(CC#N)CC#N)c(N)c1
InChIInChI=1S/C13H15N5O/c1-10-2-3-12(11(16)8-10)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHNQXPMQTISOCNG-UHFFFAOYSA-N
MW257.30 g/mol
LogP0.86
Rot. Bonds5

About N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide

N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide (PubChem CID 43375756) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide.

Molecular Properties

Compound NameN-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide
PubChem CID43375756
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC NameN-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide
SMILESCc1ccc(NC(=O)CN(CC#N)CC#N)c(N)c1
InChIInChI=1S/C13H15N5O/c1-10-2-3-12(11(16)8-10)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19)
InChIKeyHNQXPMQTISOCNG-UHFFFAOYSA-N
XLogP0.86
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-methylphenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 61424715
N-(2-amino-4-methylphenyl)-2-[ethyl(2-methylpropyl)amino]acetamide
CID 43376005
N-(2-amino-4-methylphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetamide
CID 107478740
N-(5-amino-2-methoxyphenyl)-2-[bis(cyanomethyl)amino]acetamide
CID 18070557
3-[[2-(2-amino-4-methylanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 106914557
N-(2-amino-4-methylphenyl)-2-[methyl(2-methylsulfanylethyl)amino]acetamide
CID 112657351
N-(2-amino-4-methylphenyl)-2-(4-cyanophenoxy)acetamide
CID 43376508
N-(2-amino-4-methylphenyl)-2-[methyl(oxolan-3-yl)amino]acetamide
CID 82733453
N-(2-amino-4-methylphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]acetamide
CID 81059349
2-(diethylamino)-N-(2,4-dimethylphenyl)acetamide
CID 28447
N-(2-amino-4-methylphenyl)-3-methylpentanamide
CID 114873461
N-(2-amino-4-methylphenyl)-2-propan-2-ylsulfinylacetamide
CID 61289452

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The IUPAC name of N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide (CID 43375756) is N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide.
What is the SMILES notation for N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The canonical SMILES for N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide is Cc1ccc(NC(=O)CN(CC#N)CC#N)c(N)c1.
What is the InChIKey of N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide?
The InChIKey is HNQXPMQTISOCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-10-2-3-12(11(16)8-10)17-13(19)9-18(6-4-14)7-5-15/h2-3,8H,6-7,9,16H2,1H3,(H,17,19).
What are the key properties of N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide?
N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide has a molecular weight of 257.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-methylphenyl)-2-[bis(cyanomethyl)amino]acetamide is sourced from PubChem (CID 43375756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).