N-(2-chloroethyl)-3,5,5-trimethylhexanamide

C11H22ClNO — CID 61286860

IUPACN-(2-chloroethyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCl)CC(C)(C)C
InChIInChI=1S/C11H22ClNO/c1-9(8-11(2,3)4)7-10(14)13-6-5-12/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyPNHVVWXLOKWZNN-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.80
Rot. Bonds5

About N-(2-chloroethyl)-3,5,5-trimethylhexanamide

N-(2-chloroethyl)-3,5,5-trimethylhexanamide (PubChem CID 61286860) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-3,5,5-trimethylhexanamide
PubChem CID61286860
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC NameN-(2-chloroethyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCCCl)CC(C)(C)C
InChIInChI=1S/C11H22ClNO/c1-9(8-11(2,3)4)7-10(14)13-6-5-12/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyPNHVVWXLOKWZNN-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminobutyl)-3,5,5-trimethylhexanamide
CID 63253495
N-(4-hydroxybutyl)-3,5,5-trimethylhexanamide
CID 106843836
N-(3-cyanopropyl)-3,5,5-trimethylhexanamide
CID 62666428
N-[2-(2-hydroxypropylamino)ethyl]-3,5,5-trimethylhexanamide
CID 113430451
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
N-(3-azidopropyl)-3,5,5-trimethylhexanamide
CID 61344869
N-[3-(cyclopropylamino)propyl]-3,5,5-trimethylhexanamide
CID 43596504
3,5,5-trimethylhexanehydrazide
CID 142619235
3-hydroxy-3-methyl-4-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 66001344
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
CID 64997307
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(2-chloroethyl)-3,5,5-trimethylhexanamide (CID 61286860) is N-(2-chloroethyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(2-chloroethyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(2-chloroethyl)-3,5,5-trimethylhexanamide is CC(CC(=O)NCCCl)CC(C)(C)C.
What is the InChIKey of N-(2-chloroethyl)-3,5,5-trimethylhexanamide?
The InChIKey is PNHVVWXLOKWZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-9(8-11(2,3)4)7-10(14)13-6-5-12/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of N-(2-chloroethyl)-3,5,5-trimethylhexanamide?
N-(2-chloroethyl)-3,5,5-trimethylhexanamide has a molecular weight of 219.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 61286860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).