ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine

C27H63N3 — CID 160681458

IUPACethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
SMILESCC.CC.CC.CC(C)C1CCCN1.CC(C)C1CCNC1.CC(C)N1CCCC1
InChIInChI=1S/3C7H15N.3C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;3*1-2/h6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;3*1-2H3
InChIKeyROEULCPWFCDYAZ-UHFFFAOYSA-N
MW429.82 g/mol
LogP7.22
Rot. Bonds3

About ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine

ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine (PubChem CID 160681458) has the molecular formula C27H63N3 and a molecular weight of 429.82 g/mol. Its IUPAC name is ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine.

Molecular Properties

Compound Nameethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
PubChem CID160681458
Molecular FormulaC27H63N3
Molecular Weight429.82 g/mol
Exact Mass429.50
IUPAC Nameethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine
SMILESCC.CC.CC.CC(C)C1CCCN1.CC(C)C1CCNC1.CC(C)N1CCCC1
InChIInChI=1S/3C7H15N.3C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;3*1-2/h6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;3*1-2H3
InChIKeyROEULCPWFCDYAZ-UHFFFAOYSA-N
XLogP7.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine?
The IUPAC name of ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine (CID 160681458) is ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine.
What is the SMILES notation for ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine?
The canonical SMILES for ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine is CC.CC.CC.CC(C)C1CCCN1.CC(C)C1CCNC1.CC(C)N1CCCC1.
What is the InChIKey of ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine?
The InChIKey is ROEULCPWFCDYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H15N.3C2H6/c1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7;3*1-2/h6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6-8H,3-5H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine?
ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine has a molecular weight of 429.82 g/mol, XLogP of 7.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-ylpyrrolidine;2-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine is sourced from PubChem (CID 160681458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).