(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide

C13H16ClN3O — CID 61149342

IUPAC(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-13(2,3)11(16)12(18)17-9-5-4-8(7-15)10(14)6-9/h4-6,11H,16H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyPOGGEVLZXYNYNC-LLVKDONJSA-N
MW265.74 g/mol
LogP2.52
Rot. Bonds2

About (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide

(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide (PubChem CID 61149342) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
PubChem CID61149342
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-13(2,3)11(16)12(18)17-9-5-4-8(7-15)10(14)6-9/h4-6,11H,16H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyPOGGEVLZXYNYNC-LLVKDONJSA-N
XLogP2.52
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
CID 112555883
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
(2R)-2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3,3-dimethylbutanamide
CID 103928886
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
2-amino-N-(4-chloro-3-cyanophenyl)propanamide
CID 43703829
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide (CID 61149342) is (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide?
The InChIKey is POGGEVLZXYNYNC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2,3)11(16)12(18)17-9-5-4-8(7-15)10(14)6-9/h4-6,11H,16H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide?
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide has a molecular weight of 265.74 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 61149342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).