N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

HCID 3338232

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Basic information

CAS: 861139-39-1
Standard SMILES: CC(NCCC1(Cc2ccccc2Cl)CCOC(C)(C)C1)c1cccs1
InChIKey: QVQRRMIYBOJUJA-UHFFFAOYSA-N
Molecular formula: C22H30ClNOS
Average molar mass: 392 g/mol
Monoisotopic mass: 391.1736634

Names & identifiers

Preferred name: N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
IUPAC: N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

Names & synonyms

N-[2-[4-[(2-chlorophenyl)methyl]-2,2-dimethyloxan-4-yl]ethyl]-1-thiophen-2-ylethanamine861139-39-1MLS000333618CHEMBL1471999DTXSID901324531HMS2805L06STL564275AKOS032391655SMR000437781{2-[4-(2-Chloro-benzyl)-2,2-dimethyl-tetrahydro-pyran-4-yl]-ethyl}-(1-thiophen-2-yl-ethyl)-amine2-(4-(2-chlorobenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-(1-(thiophen-2-yl)ethyl)ethanamineN-(2-{4-[(2-Chlorophenyl)methyl]-2,2-dimethyloxan-4-yl}ethyl)-1-(thiophen-2-yl)ethan-1-amine

Show more names

N-{2-[4-(2-chlorobenzyl)-2,2-dimethyltetrahydro-2H-pyran-4-yl]ethyl}-1-(thiophen-2-yl)ethanamine

Database identifiers

CAS: 861139-39-1
PubChem CID: 3338232
DTXSID: DTXSID901324531
ChEMBL: CHEMBL1471999

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 49.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 26
Formal charge: 0
Complexity: 446

Experimental & physicochemical properties

Solubility46.3 [ug/mL] (The mean of the results at pH 7.4)

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