(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride

C7H18Cl2N2O — CID 71311032

IUPAC(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride
SMILESCCN1C[C@H](OC)[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C7H16N2O.2ClH/c1-3-9-4-6(8)7(5-9)10-2;;/h6-7H,3-5,8H2,1-2H3;2*1H/t6-,7-;;/m0../s1
InChIKeyLMEBSEDFMOQHED-JFYKYWLVSA-N
MW217.14 g/mol
LogP0.51
Rot. Bonds2

About (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride

(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride (PubChem CID 71311032) has the molecular formula C7H18Cl2N2O and a molecular weight of 217.14 g/mol. Its IUPAC name is (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride
PubChem CID71311032
Molecular FormulaC7H18Cl2N2O
Molecular Weight217.14 g/mol
Exact Mass216.08
IUPAC Name(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride
SMILESCCN1C[C@H](OC)[C@@H](N)C1.Cl.Cl
InChIInChI=1S/C7H16N2O.2ClH/c1-3-9-4-6(8)7(5-9)10-2;;/h6-7H,3-5,8H2,1-2H3;2*1H/t6-,7-;;/m0../s1
InChIKeyLMEBSEDFMOQHED-JFYKYWLVSA-N
XLogP0.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride (CID 71311032) is (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride is CCN1C[C@H](OC)[C@@H](N)C1.Cl.Cl.
What is the InChIKey of (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride?
The InChIKey is LMEBSEDFMOQHED-JFYKYWLVSA-N. The full InChI is InChI=1S/C7H16N2O.2ClH/c1-3-9-4-6(8)7(5-9)10-2;;/h6-7H,3-5,8H2,1-2H3;2*1H/t6-,7-;;/m0../s1.
What are the key properties of (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride?
(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride has a molecular weight of 217.14 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-ethyl-4-methoxypyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 71311032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).