2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide

C13H20ClNO — CID 13090590

IUPAC2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CCl)C1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C13H20ClNO/c1-4-8-15(12(16)9-14)13-10(2)6-5-7-11(13)3/h1,10-11,13H,5-9H2,2-3H3/t10-,11-/m1/s1
InChIKeySVQGNSYXHKAWMF-GHMZBOCLSA-N
MW241.76 g/mol
LogP2.51
Rot. Bonds3

About 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide

2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide (PubChem CID 13090590) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide
PubChem CID13090590
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CCl)C1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C13H20ClNO/c1-4-8-15(12(16)9-14)13-10(2)6-5-7-11(13)3/h1,10-11,13H,5-9H2,2-3H3/t10-,11-/m1/s1
InChIKeySVQGNSYXHKAWMF-GHMZBOCLSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.51
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide (CID 13090590) is 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide is C#CCN(C(=O)CCl)C1[C@H](C)CCC[C@H]1C.
What is the InChIKey of 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide?
The InChIKey is SVQGNSYXHKAWMF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-8-15(12(16)9-14)13-10(2)6-5-7-11(13)3/h1,10-11,13H,5-9H2,2-3H3/t10-,11-/m1/s1.
What are the key properties of 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide?
2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide has a molecular weight of 241.76 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R,6R)-2,6-dimethylcyclohexyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 13090590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).