4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide

C14H17ClN2O — CID 110605586

IUPAC4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide
SMILESCC(C)(C#N)NC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O/c1-14(2,10-16)17-13(18)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18)
InChIKeyAELQVHBRZFGVID-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.08
Rot. Bonds5

About 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide

4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide (PubChem CID 110605586) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide
PubChem CID110605586
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide
SMILESCC(C)(C#N)NC(=O)CCCc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O/c1-14(2,10-16)17-13(18)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18)
InChIKeyAELQVHBRZFGVID-UHFFFAOYSA-N
XLogP3.08
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide (CID 110605586) is 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide is CC(C)(C#N)NC(=O)CCCc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide?
The InChIKey is AELQVHBRZFGVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-14(2,10-16)17-13(18)9-5-7-11-6-3-4-8-12(11)15/h3-4,6,8H,5,7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide?
4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide has a molecular weight of 264.76 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide is sourced from PubChem (CID 110605586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).