3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide

C13H17N3O — CID 55104706

IUPAC3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
SMILESCC(CN)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C13H17N3O/c1-11(9-15)13(17)16(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10,15H2,1H3
InChIKeyWQVPWFHXTJAYHO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.13
Rot. Bonds5

About 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide

3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide (PubChem CID 55104706) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
PubChem CID55104706
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
SMILESCC(CN)C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C13H17N3O/c1-11(9-15)13(17)16(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10,15H2,1H3
InChIKeyWQVPWFHXTJAYHO-UHFFFAOYSA-N
XLogP1.13
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.13
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

2-amino-N-benzyl-N-(cyanomethyl)butanediamide
CID 54916654
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
CID 93469866
2-(azetidin-3-yl)-N-benzyl-N-(cyanomethyl)propanamide
CID 116676863
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
CID 115426492
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
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)-3-(2-methylpropoxy)propanamide
CID 51087819
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide?
The IUPAC name of 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide (CID 55104706) is 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide?
The canonical SMILES for 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide is CC(CN)C(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide?
The InChIKey is WQVPWFHXTJAYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11(9-15)13(17)16(8-7-14)10-12-5-3-2-4-6-12/h2-6,11H,8-10,15H2,1H3.
What are the key properties of 3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide?
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide has a molecular weight of 231.30 g/mol, XLogP of 1.13, 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-methylpropanamide is sourced from PubChem (CID 55104706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).