2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide

C14H25ClN2O — CID 82102616

IUPAC2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H25ClN2O/c1-11(15)12(18)17(9-7-8-16)14(5,6)10-13(2,3)4/h11H,7,9-10H2,1-6H3
InChIKeyLYMOLLFNRZLZFV-UHFFFAOYSA-N
MW272.82 g/mol
LogP3.57
Rot. Bonds5

About 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide

2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide (PubChem CID 82102616) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide
PubChem CID82102616
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)C(C)(C)CC(C)(C)C
InChIInChI=1S/C14H25ClN2O/c1-11(15)12(18)17(9-7-8-16)14(5,6)10-13(2,3)4/h11H,7,9-10H2,1-6H3
InChIKeyLYMOLLFNRZLZFV-UHFFFAOYSA-N
XLogP3.57
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-cyanoethyl)-N-(2-hydroxypropyl)propanamide
CID 82102552
N-tert-butyl-N-(2-cyanoethyl)-2-methylbutanamide
CID 58434930
N-tert-butyl-2-chloro-N-(2-cyanoethyl)acetamide
CID 5187828
N-(3-amino-3-sulfanylidenepropyl)-2-methyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 82104144
2-chloro-N-(1-cyanopropan-2-yl)-N-methylpropanamide
CID 63224261
N-(2-cyanoethyl)-2,2-dimethyl-N-(2-methylpropyl)propanamide
CID 60659898
(2R)-2-amino-N-(2-cyanoethyl)-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 103929355
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
2-(aminomethyl)-N,N-bis(2-cyanoethyl)-4,4-dimethylpentanamide
CID 107471659
2-chloro-N-(cyanomethyl)-N-ethylpropanamide
CID 131223053
2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 82102637
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide (CID 82102616) is 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide is CC(Cl)C(=O)N(CCC#N)C(C)(C)CC(C)(C)C.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide?
The InChIKey is LYMOLLFNRZLZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O/c1-11(15)12(18)17(9-7-8-16)14(5,6)10-13(2,3)4/h11H,7,9-10H2,1-6H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide?
2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide has a molecular weight of 272.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(2,4,4-trimethylpentan-2-yl)propanamide is sourced from PubChem (CID 82102616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).