N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide

C9H18ClNO — CID 83178433

IUPACN-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide
SMILESCC(CCCl)NC(=O)C(C)(C)C
InChIInChI=1S/C9H18ClNO/c1-7(5-6-10)11-8(12)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyNXGFYZFIHBFTJK-UHFFFAOYSA-N
MW191.70 g/mol
LogP2.17
Rot. Bonds3

About N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide

N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide (PubChem CID 83178433) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide
PubChem CID83178433
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide
SMILESCC(CCCl)NC(=O)C(C)(C)C
InChIInChI=1S/C9H18ClNO/c1-7(5-6-10)11-8(12)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyNXGFYZFIHBFTJK-UHFFFAOYSA-N
XLogP2.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide (CID 83178433) is N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide is CC(CCCl)NC(=O)C(C)(C)C.
What is the InChIKey of N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide?
The InChIKey is NXGFYZFIHBFTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-7(5-6-10)11-8(12)9(2,3)4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide?
N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide has a molecular weight of 191.70 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorobutan-2-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 83178433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).