(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide

C12H15N3O — CID 79024375

IUPAC(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C12H15N3O/c1-2-11(14)12(16)15-10-5-3-9(4-6-10)7-8-13/h3-6,11H,2,7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZBTRRLVROZAJIC-NSHDSACASA-N
MW217.27 g/mol
LogP1.43
Rot. Bonds4

About (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide

(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide (PubChem CID 79024375) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
PubChem CID79024375
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C12H15N3O/c1-2-11(14)12(16)15-10-5-3-9(4-6-10)7-8-13/h3-6,11H,2,7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyZBTRRLVROZAJIC-NSHDSACASA-N
XLogP1.43
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-N-[4-(cyanomethyl)phenyl]-4-methylsulfanylbutanamide
CID 104907338
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]butanamide
CID 79024584
(2S)-2-amino-N-[4-(sulfamoylmethyl)phenyl]butanamide
CID 79024483
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
CID 107790511
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
N-[4-(cyanomethyl)phenyl]-2-phenylpropanamide
CID 104916745
2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704509
(2S)-2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 79024721
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide (CID 79024375) is (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide?
The InChIKey is ZBTRRLVROZAJIC-NSHDSACASA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-11(14)12(16)15-10-5-3-9(4-6-10)7-8-13/h3-6,11H,2,7,14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide?
(2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide has a molecular weight of 217.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(cyanomethyl)phenyl]butanamide is sourced from PubChem (CID 79024375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).