N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide

C15H17N3O — CID 52832632

IUPACN,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)N(CC#N)CC#N)c(C)c1
InChIInChI=1S/C15H17N3O/c1-12-3-4-14(13(2)11-12)5-6-15(19)18(9-7-16)10-8-17/h3-4,11H,5-6,9-10H2,1-2H3
InChIKeyZFEIJAHEZKYEAM-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.11
Rot. Bonds5

About N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide

N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide (PubChem CID 52832632) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
PubChem CID52832632
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC NameN,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(CCC(=O)N(CC#N)CC#N)c(C)c1
InChIInChI=1S/C15H17N3O/c1-12-3-4-14(13(2)11-12)5-6-15(19)18(9-7-16)10-8-17/h3-4,11H,5-6,9-10H2,1-2H3
InChIKeyZFEIJAHEZKYEAM-UHFFFAOYSA-N
XLogP2.11
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-(2,5-dimethylphenyl)-N-propylacetamide
CID 62537191
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-(2-cyanoethyl)-3-(2,4-dimethylphenyl)-N-(4-ethoxyphenyl)propanamide
CID 56534475
2-[3-(2,4-dimethylphenyl)propanoyl-methylamino]propanoic acid
CID 119209194
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62367425
4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
3-(2,4-dimethylphenyl)-N-(2-hydroxyethyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]propanamide
CID 135100113
3-(2,4-dimethylphenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 111695476
(2S)-3-[3-(2,4-dimethylphenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 97324500
1-amino-4-(2,4-dimethylphenyl)butan-2-one
CID 82281462
N-(3-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-N-methylpropanamide
CID 115272486
3-(2,4-dimethylphenyl)propanehydrazide
CID 116843444

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide?
The IUPAC name of N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide (CID 52832632) is N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide is Cc1ccc(CCC(=O)N(CC#N)CC#N)c(C)c1.
What is the InChIKey of N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide?
The InChIKey is ZFEIJAHEZKYEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12-3-4-14(13(2)11-12)5-6-15(19)18(9-7-16)10-8-17/h3-4,11H,5-6,9-10H2,1-2H3.
What are the key properties of N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide?
N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide has a molecular weight of 255.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 52832632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).