3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide

C12H14ClN3O — CID 113416373

IUPAC3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-7(8(2)15)12(17)16-11-5-9(6-14)3-4-10(11)13/h3-5,7-8H,15H2,1-2H3,(H,16,17)
InChIKeyUSEWVADYTKMIDD-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.13
Rot. Bonds3

About 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide

3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide (PubChem CID 113416373) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
PubChem CID113416373
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-7(8(2)15)12(17)16-11-5-9(6-14)3-4-10(11)13/h3-5,7-8H,15H2,1-2H3,(H,16,17)
InChIKeyUSEWVADYTKMIDD-UHFFFAOYSA-N
XLogP2.13
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
CID 107032759
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
CID 81079180
1-(2-chloro-5-cyanophenyl)-3-(3,5-dichlorophenyl)urea
CID 107653480
chloromethyl N-(2-chloro-5-cyanophenyl)carbamate
CID 164652627
1-(5-cyano-2-methylphenyl)-3-(2,5-dichlorophenyl)urea
CID 62105248
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
5-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686832
(2S)-3-[(2-chloro-5-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840545
3-amino-N-(2,5-dichlorophenyl)-2-methyl-3-phenylpropanamide
CID 80546727
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide?
The IUPAC name of 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide (CID 113416373) is 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide?
The canonical SMILES for 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide is CC(N)C(C)C(=O)Nc1cc(C#N)ccc1Cl.
What is the InChIKey of 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide?
The InChIKey is USEWVADYTKMIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7(8(2)15)12(17)16-11-5-9(6-14)3-4-10(11)13/h3-5,7-8H,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide?
3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide has a molecular weight of 251.72 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide is sourced from PubChem (CID 113416373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).