2-amino-N-benzyl-N-(cyanomethyl)butanediamide

C13H16N4O2 — CID 54916654

IUPAC2-amino-N-benzyl-N-(cyanomethyl)butanediamide
SMILESN#CCN(Cc1ccccc1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C13H16N4O2/c14-6-7-17(9-10-4-2-1-3-5-10)13(19)11(15)8-12(16)18/h1-5,11H,7-9,15H2,(H2,16,18)
InChIKeyWWKOJMWNPVJSND-UHFFFAOYSA-N
MW260.30 g/mol
LogP-0.26
Rot. Bonds6

About 2-amino-N-benzyl-N-(cyanomethyl)butanediamide

2-amino-N-benzyl-N-(cyanomethyl)butanediamide (PubChem CID 54916654) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-amino-N-benzyl-N-(cyanomethyl)butanediamide.

Molecular Properties

Compound Name2-amino-N-benzyl-N-(cyanomethyl)butanediamide
PubChem CID54916654
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-amino-N-benzyl-N-(cyanomethyl)butanediamide
SMILESN#CCN(Cc1ccccc1)C(=O)C(N)CC(N)=O
InChIInChI=1S/C13H16N4O2/c14-6-7-17(9-10-4-2-1-3-5-10)13(19)11(15)8-12(16)18/h1-5,11H,7-9,15H2,(H2,16,18)
InChIKeyWWKOJMWNPVJSND-UHFFFAOYSA-N
XLogP-0.26
TPSA113.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-benzyl-N-ethylbutanediamide
CID 54928160
(2S)-2-amino-N-benzyl-N-(cyanomethyl)hexanamide
CID 93469866
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
4-[benzyl(cyanomethyl)amino]-4-oxobutanoic acid
CID 54916538
N-benzyl-N-(cyanomethyl)prop-2-enamide
CID 61042063
1-(aminomethyl)-N-benzyl-N-(cyanomethyl)cyclopropane-1-carboxamide
CID 115452974
2-(azetidin-3-yl)-N-benzyl-N-(cyanomethyl)propanamide
CID 116676863
2-amino-3-[[(2S)-2-amino-3-(dibenzylamino)-3-oxopropyl]disulfanyl]-N,N-dibenzylpropanamide
CID 87772747
(E)-4-[benzyl(cyanomethyl)amino]-4-oxobut-2-enoic acid
CID 54916537
phenyl N-benzyl-N-(cyanomethyl)carbamate
CID 61357041
3-amino-N-benzyl-N-(cyanomethyl)-2,2-dimethylpropanamide
CID 115426492

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-benzyl-N-(cyanomethyl)butanediamide?
The IUPAC name of 2-amino-N-benzyl-N-(cyanomethyl)butanediamide (CID 54916654) is 2-amino-N-benzyl-N-(cyanomethyl)butanediamide.
What is the SMILES notation for 2-amino-N-benzyl-N-(cyanomethyl)butanediamide?
The canonical SMILES for 2-amino-N-benzyl-N-(cyanomethyl)butanediamide is N#CCN(Cc1ccccc1)C(=O)C(N)CC(N)=O.
What is the InChIKey of 2-amino-N-benzyl-N-(cyanomethyl)butanediamide?
The InChIKey is WWKOJMWNPVJSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c14-6-7-17(9-10-4-2-1-3-5-10)13(19)11(15)8-12(16)18/h1-5,11H,7-9,15H2,(H2,16,18).
What are the key properties of 2-amino-N-benzyl-N-(cyanomethyl)butanediamide?
2-amino-N-benzyl-N-(cyanomethyl)butanediamide has a molecular weight of 260.30 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-benzyl-N-(cyanomethyl)butanediamide is sourced from PubChem (CID 54916654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).