ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol

C11H26N2O — CID 145349519

IUPACethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol
SMILESCC.CN1CCC(CNCCCO)C1
InChIInChI=1S/C9H20N2O.C2H6/c1-11-5-3-9(8-11)7-10-4-2-6-12;1-2/h9-10,12H,2-8H2,1H3;1-2H3
InChIKeyIBBXOTBQXNWUSF-UHFFFAOYSA-N
MW202.34 g/mol
LogP0.94
Rot. Bonds5

About ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol

ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol (PubChem CID 145349519) has the molecular formula C11H26N2O and a molecular weight of 202.34 g/mol. Its IUPAC name is ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Nameethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol
PubChem CID145349519
Molecular FormulaC11H26N2O
Molecular Weight202.34 g/mol
Exact Mass202.20
IUPAC Nameethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol
SMILESCC.CN1CCC(CNCCCO)C1
InChIInChI=1S/C9H20N2O.C2H6/c1-11-5-3-9(8-11)7-10-4-2-6-12;1-2/h9-10,12H,2-8H2,1H3;1-2H3
InChIKeyIBBXOTBQXNWUSF-UHFFFAOYSA-N
XLogP0.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol?
The IUPAC name of ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol (CID 145349519) is ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol.
What is the SMILES notation for ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol?
The canonical SMILES for ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol is CC.CN1CCC(CNCCCO)C1.
What is the InChIKey of ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol?
The InChIKey is IBBXOTBQXNWUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O.C2H6/c1-11-5-3-9(8-11)7-10-4-2-6-12;1-2/h9-10,12H,2-8H2,1H3;1-2H3.
What are the key properties of ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol?
ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol has a molecular weight of 202.34 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol is sourced from PubChem (CID 145349519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).