1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine

C9H18N2O2 — CID 103540488

IUPAC1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CC(OC)C(OC)C1
InChIInChI=1S/C9H18N2O2/c1-4-9(10)11-5-7(12-2)8(6-11)13-3/h7-8,10H,4-6H2,1-3H3/b10-9+
InChIKeyBXECBWBYEWFFIR-MDZDMXLPSA-N
MW186.25 g/mol
LogP0.72
Rot. Bonds3

About 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine

1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine (PubChem CID 103540488) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine.

Molecular Properties

Compound Name1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine
PubChem CID103540488
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine
SMILES[H]/N=C(\CC)N1CC(OC)C(OC)C1
InChIInChI=1S/C9H18N2O2/c1-4-9(10)11-5-7(12-2)8(6-11)13-3/h7-8,10H,4-6H2,1-3H3/b10-9+
InChIKeyBXECBWBYEWFFIR-MDZDMXLPSA-N
XLogP0.72
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-Methoxypyrrolidin-1-yl)propan-1-imine
CID 103540480
1-(3-Propan-2-yloxypyrrolidin-1-yl)ethanimine
CID 117882713
(3R,4S)-1-ethanimidoyl-4-methoxy-3-methylpyrrolidin-3-ol
CID 126678732
ethane;1-[(3S)-3-methoxypyrrolidin-1-yl]ethanimine
CID 142000930
1-(3,4-Dimethoxy-1-azacyclooct-5-yn-1-yl)ethanimine
CID 144657332
1-[3-[(2-Methylpropan-2-yl)oxy]pyrrolidin-1-yl]ethanimine
CID 20765496
3,4-Dimethoxy-1-(1-methylpyrrolidin-2-ylidene)pyrrolidin-1-ium
CID 23075235
1-(1-Methoxypropan-2-yl)pyrrolidin-2-imine
CID 43121919
1-(2-Ethoxyethyl)pyrrolidin-2-imine
CID 43591154
1-(1,4-Dioxan-2-ylmethyl)pyrrolidin-2-imine
CID 61024989
1-[2-(2-Methoxyethoxy)ethyl]pyrrolidin-2-imine
CID 61850244

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine?
The IUPAC name of 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine (CID 103540488) is 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine.
What is the SMILES notation for 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine?
The canonical SMILES for 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine is [H]/N=C(\CC)N1CC(OC)C(OC)C1.
What is the InChIKey of 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine?
The InChIKey is BXECBWBYEWFFIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-4-9(10)11-5-7(12-2)8(6-11)13-3/h7-8,10H,4-6H2,1-3H3/b10-9+.
What are the key properties of 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine?
1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine has a molecular weight of 186.25 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxypyrrolidin-1-yl)propan-1-imine is sourced from PubChem (CID 103540488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).