(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

C14H26ClNO — CID 176613238

IUPAC(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C14H26ClNO/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8H2,2-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyAUVCQEOXSOKQIL-ZOBORPQBSA-N
MW259.82 g/mol
LogP3.21
Rot. Bonds5

About (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine

(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (PubChem CID 176613238) has the molecular formula C14H26ClNO and a molecular weight of 259.82 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
PubChem CID176613238
Molecular FormulaC14H26ClNO
Molecular Weight259.82 g/mol
Exact Mass259.17
IUPAC Name(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine
SMILESC=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC
InChIInChI=1S/C14H26ClNO/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8H2,2-6H3/t11-,12+,13+,14-/m1/s1
InChIKeyAUVCQEOXSOKQIL-ZOBORPQBSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The IUPAC name of (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine (CID 176613238) is (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine.
What is the SMILES notation for (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The canonical SMILES for (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is C=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@@H]1NC.
What is the InChIKey of (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
The InChIKey is AUVCQEOXSOKQIL-ZOBORPQBSA-N. The full InChI is InChI=1S/C14H26ClNO/c1-7-14(15)12(16-6)11(8-9(2)3)17-13(14)10(4)5/h7,9-13,16H,1,8H2,2-6H3/t11-,12+,13+,14-/m1/s1.
What are the key properties of (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine?
(2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine has a molecular weight of 259.82 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-chloro-4-ethenyl-N-methyl-2-(2-methylpropyl)-5-propan-2-yloxolan-3-amine is sourced from PubChem (CID 176613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).