3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide

C14H19N3O — CID 115426492

IUPAC3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C14H19N3O/c1-14(2,11-16)13(18)17(9-8-15)10-12-6-4-3-5-7-12/h3-7H,9-11,16H2,1-2H3
InChIKeyIDENPYPTEJHLDC-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.52
Rot. Bonds5

About 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide

3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide (PubChem CID 115426492) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
PubChem CID115426492
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
SMILESCC(C)(CN)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C14H19N3O/c1-14(2,11-16)13(18)17(9-8-15)10-12-6-4-3-5-7-12/h3-7H,9-11,16H2,1-2H3
InChIKeyIDENPYPTEJHLDC-UHFFFAOYSA-N
XLogP1.52
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-amino-3-oxopropyl)-N-benzyl-2,2-dimethylpropanamide
CID 115426371
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclobutane-1-carboxamide
CID 115448218
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
N-benzyl-N-(cyanomethyl)furan-2-carboxamide
CID 61035761
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
CID 93469866
2-amino-N-benzyl-N-(cyanomethyl)butanediamide
CID 54916654

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide (CID 115426492) is 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide is CC(C)(CN)C(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide?
The InChIKey is IDENPYPTEJHLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-14(2,11-16)13(18)17(9-8-15)10-12-6-4-3-5-7-12/h3-7H,9-11,16H2,1-2H3.
What are the key properties of 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide?
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide has a molecular weight of 245.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 115426492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).