3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide

C10H17ClN2O — CID 63666531

IUPAC3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)CCl)C(C)(C)C#N
InChIInChI=1S/C10H17ClN2O/c1-9(2,6-11)8(14)13(5)10(3,4)7-12/h6H2,1-5H3
InChIKeyMECNAEZSANMVHM-UHFFFAOYSA-N
MW216.71 g/mol
LogP2.01
Rot. Bonds3

About 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide

3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide (PubChem CID 63666531) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide
PubChem CID63666531
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)CCl)C(C)(C)C#N
InChIInChI=1S/C10H17ClN2O/c1-9(2,6-11)8(14)13(5)10(3,4)7-12/h6H2,1-5H3
InChIKeyMECNAEZSANMVHM-UHFFFAOYSA-N
XLogP2.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N,2,2-trimethyl-N-(2-methylbutan-2-yl)propanamide
CID 63966651
3-chloro-N-(2-hydroxy-2-methylpropyl)-N,2,2-trimethylpropanamide
CID 79389813
N-butan-2-yl-3-chloro-N,2,2-trimethylpropanamide
CID 63679965
N-(2-amino-2-oxoethyl)-3-chloro-N,2,2-trimethylpropanamide
CID 63680724
3-chloro-2,2-dimethyl-N,N-dipropylpropanamide
CID 63680887
3-chloro-N,2,2-trimethyl-N-(2-methylbutyl)propanamide
CID 63680154
2-methyl-2-[methyl(2-methylprop-2-enyl)amino]propanenitrile
CID 130738530
3-chloro-N-(1-methoxypropan-2-yl)-N,2,2-trimethylpropanamide
CID 63665899
2-chloro-N-(2-cyanopropan-2-yl)-N-cyclopropylacetamide
CID 4961896
N-(2-cyanopropan-2-yl)-N,2-dimethylbenzamide
CID 82127029
3-chloro-N-[(1-hydroxycyclopentyl)methyl]-N,2,2-trimethylpropanamide
CID 114948691
3-chloro-N,2,2-trimethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 63679818

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide (CID 63666531) is 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide is CN(C(=O)C(C)(C)CCl)C(C)(C)C#N.
What is the InChIKey of 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide?
The InChIKey is MECNAEZSANMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-9(2,6-11)8(14)13(5)10(3,4)7-12/h6H2,1-5H3.
What are the key properties of 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide?
3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide has a molecular weight of 216.71 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyanopropan-2-yl)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 63666531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).