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

C12H14ClN3O — CID 81079180

IUPAC4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(6-14)4-12(17)16-11-5-9(7-15)2-3-10(11)13/h2-3,5,8H,4,6,14H2,1H3,(H,16,17)
InChIKeyGCPYNDOALWZLFS-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.14
Rot. Bonds4

About 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide

4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide (PubChem CID 81079180) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
PubChem CID81079180
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cc(C#N)ccc1Cl
InChIInChI=1S/C12H14ClN3O/c1-8(6-14)4-12(17)16-11-5-9(7-15)2-3-10(11)13/h2-3,5,8H,4,6,14H2,1H3,(H,16,17)
InChIKeyGCPYNDOALWZLFS-UHFFFAOYSA-N
XLogP2.14
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(4-cyanophenyl)-3-methylbutanamide
CID 81070999
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
CID 113416373
N-(2-chloro-5-cyanophenyl)-3-methyl-2-sulfanylbutanamide
CID 107032759
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
CID 82708856
chloromethyl N-(2-chloro-5-cyanophenyl)carbamate
CID 164652627
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
4-amino-N-(3,5-dichlorophenyl)-3-methylbutanamide
CID 81070502
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
N-(2-chloro-5-cyanophenyl)-2-cycloheptylacetamide
CID 115687176
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
N-(2-chloro-5-methylphenyl)-2-(4-cyanophenyl)acetamide
CID 103769385

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide?
The IUPAC name of 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide (CID 81079180) is 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide?
The canonical SMILES for 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide is CC(CN)CC(=O)Nc1cc(C#N)ccc1Cl.
What is the InChIKey of 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide?
The InChIKey is GCPYNDOALWZLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8(6-14)4-12(17)16-11-5-9(7-15)2-3-10(11)13/h2-3,5,8H,4,6,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide?
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide has a molecular weight of 251.72 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide is sourced from PubChem (CID 81079180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).