ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine

C9H20N2O — CID 142000930

IUPACethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine
SMILESCC.[H]/N=C(\C)N1CC[C@H](OC)C1
InChIInChI=1S/C7H14N2O.C2H6/c1-6(8)9-4-3-7(5-9)10-2;1-2/h7-8H,3-5H2,1-2H3;1-2H3/b8-6+;/t7-;/m0./s1
InChIKeyXZYSRWPKGRAIJN-BSSIQUKSSA-N
MW172.27 g/mol
LogP1.73
Rot. Bonds1

About ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine

ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine (PubChem CID 142000930) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine.

Molecular Properties

Compound Nameethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine
PubChem CID142000930
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Nameethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine
SMILESCC.[H]/N=C(\C)N1CC[C@H](OC)C1
InChIInChI=1S/C7H14N2O.C2H6/c1-6(8)9-4-3-7(5-9)10-2;1-2/h7-8H,3-5H2,1-2H3;1-2H3/b8-6+;/t7-;/m0./s1
InChIKeyXZYSRWPKGRAIJN-BSSIQUKSSA-N
XLogP1.73
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-Methoxypyrrolidin-1-yl)ethanimine
CID 18727527
1-(2-Methoxyethyl)pyrrolidin-2-imine
CID 43121979
(3S)-3-methoxypyrrolidine-1-carboximidamide
CID 89794542
(3R)-3-methoxypyrrolidine-1-carboximidamide
CID 89794543
1-(3-Methoxypyrrolidin-1-yl)propan-1-imine
CID 103540480
1-(3-Propan-2-yloxypyrrolidin-1-yl)ethanimine
CID 117882713
(3S)-3-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboximidamide
CID 117981667
Ethane;1-ethanimidoylpyrrolidin-3-ol
CID 145296457
1-Butanimidoylpyrrolidin-3-ol
CID 163544855
1-[3-[(2-Methylpropan-2-yl)oxy]pyrrolidin-1-yl]ethanimine
CID 20765496
1-(1-Methoxypropan-2-yl)pyrrolidin-2-imine
CID 43121919
1-(3-Ethoxypropyl)pyrrolidin-2-imine
CID 43121972

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine?
The IUPAC name of ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine (CID 142000930) is ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine.
What is the SMILES notation for ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine?
The canonical SMILES for ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine is CC.[H]/N=C(\C)N1CC[C@H](OC)C1.
What is the InChIKey of ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine?
The InChIKey is XZYSRWPKGRAIJN-BSSIQUKSSA-N. The full InChI is InChI=1S/C7H14N2O.C2H6/c1-6(8)9-4-3-7(5-9)10-2;1-2/h7-8H,3-5H2,1-2H3;1-2H3/b8-6+;/t7-;/m0./s1.
What are the key properties of ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine?
ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine has a molecular weight of 172.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine is sourced from PubChem (CID 142000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).