2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide

C12H23ClN2O — CID 96553335

IUPAC2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide
SMILESCCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1N(C)C
InChIInChI=1S/C12H23ClN2O/c1-4-15(12(16)9-13)11-8-6-5-7-10(11)14(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyFBHJEFCCGRIVEX-WDEREUQCSA-N
MW246.78 g/mol
LogP1.95
Rot. Bonds4

About 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide

2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide (PubChem CID 96553335) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide
PubChem CID96553335
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide
SMILESCCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1N(C)C
InChIInChI=1S/C12H23ClN2O/c1-4-15(12(16)9-13)11-8-6-5-7-10(11)14(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyFBHJEFCCGRIVEX-WDEREUQCSA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.95
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,N-dicyclohexyl-acetamide
CID 222397
2-chloro-N-cyclohexyl-N-methylacetamide
CID 1807193
2-chloro-N-cyclohexyl-N-ethylpropanamide
CID 4666994
2-Chloro-N-cyclohexyl-N-methylpropanamide
CID 5152357
2-chloro-N-cyclohexyl-N-ethylacetamide
CID 2392399
2-chloro-N-(1-cyanoethyl)-N-cyclohexylacetamide
CID 165758593
2,2-dichloro-N-cyclohexyl-N-methylacetamide
CID 4401783
(2R)-2-chloro-N-cyclohexyl-N-methylpropanamide
CID 2432631
2-Chloro-N-cyclohexyl-N-isopropyl-acetamide
CID 3159572
2-chloro-N-(chloromethyl)-N-cyclohexylacetamide
CID 13683789
2,2-dichloro-N-cyclohexyl-N-propan-2-ylacetamide
CID 21403908
2-Chloro-1-(3-dimethylamino-piperidin-1-yl)-ethanone
CID 58168387

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide?
The IUPAC name of 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide (CID 96553335) is 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide.
What is the SMILES notation for 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide?
The canonical SMILES for 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide is CCN(C(=O)CCl)[C@@H]1CCCC[C@@H]1N(C)C.
What is the InChIKey of 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide?
The InChIKey is FBHJEFCCGRIVEX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23ClN2O/c1-4-15(12(16)9-13)11-8-6-5-7-10(11)14(2)3/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide?
2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide has a molecular weight of 246.78 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2S)-2-(dimethylamino)cyclohexyl]-N-ethylacetamide is sourced from PubChem (CID 96553335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).