3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide

C8H12ClNO — CID 63679765

IUPAC3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)(C)CCl
InChIInChI=1S/C8H12ClNO/c1-4-5-10-7(11)8(2,3)6-9/h1H,5-6H2,2-3H3,(H,10,11)
InChIKeyGVVNOGDSZUQFNL-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.00
Rot. Bonds3

About 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide

3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide (PubChem CID 63679765) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide
PubChem CID63679765
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)(C)CCl
InChIInChI=1S/C8H12ClNO/c1-4-5-10-7(11)8(2,3)6-9/h1H,5-6H2,2-3H3,(H,10,11)
InChIKeyGVVNOGDSZUQFNL-UHFFFAOYSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-prop-2-ynylpropanamide
CID 126994443
2-bromo-2-methyl-N-prop-2-ynylpropanamide
CID 101481850
2-(ethylamino)-2-methyl-N-prop-2-ynylpropanamide
CID 62832671
3-chloro-2,2-dimethyl-N-(2-methylprop-2-enyl)propanamide
CID 114615978
3-chloro-2,2-dimethyl-N-(2,3,3-trimethylbutyl)propanamide
CID 83141302
3-chloro-2,2-dimethyl-N-(3-methylbut-2-enyl)propanamide
CID 106186051
3-chloro-N-[3-(dimethylamino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 63680934
2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl carbamate
CID 83209558
3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide
CID 90548105
3-chloro-N-methoxy-2,2-dimethylpropanamide
CID 55298436
N-[2-[(3-chloro-2,2-dimethylpropanoyl)amino]ethyl]cyclohexanecarboxamide
CID 108571121
3-chloro-2,2-dimethyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115517695

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide (CID 63679765) is 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide?
The InChIKey is GVVNOGDSZUQFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-4-5-10-7(11)8(2,3)6-9/h1H,5-6H2,2-3H3,(H,10,11).
What are the key properties of 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide?
3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide has a molecular weight of 173.64 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 63679765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).