(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine

C16H28ClNO — CID 176613218

IUPAC(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine
SMILESC=C=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C16H28ClNO/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10H2,2-7H3/t13-,14-,15+,16-/m1/s1
InChIKeyQDZFKUPALZZZNL-LVQVYYBASA-N
MW285.86 g/mol
LogP3.70
Rot. Bonds5

About (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine

(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine (PubChem CID 176613218) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine
PubChem CID176613218
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Name(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine
SMILESC=C=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C
InChIInChI=1S/C16H28ClNO/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10H2,2-7H3/t13-,14-,15+,16-/m1/s1
InChIKeyQDZFKUPALZZZNL-LVQVYYBASA-N
XLogP3.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine?
The IUPAC name of (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine (CID 176613218) is (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine.
What is the SMILES notation for (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine?
The canonical SMILES for (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine is C=C=C[C@]1(Cl)[C@H](C(C)C)O[C@H](CC(C)C)[C@H]1N(C)C.
What is the InChIKey of (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine?
The InChIKey is QDZFKUPALZZZNL-LVQVYYBASA-N. The full InChI is InChI=1S/C16H28ClNO/c1-8-9-16(17)14(18(6)7)13(10-11(2)3)19-15(16)12(4)5/h9,11-15H,1,10H2,2-7H3/t13-,14-,15+,16-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine?
(2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine has a molecular weight of 285.86 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-4-chloro-N,N-dimethyl-2-(2-methylpropyl)-4-propa-1,2-dienyl-5-propan-2-yloxolan-3-amine is sourced from PubChem (CID 176613218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).