ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate

C12H31NO2 — CID 145463326

IUPACethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate
SMILESCC.CC1CCNC1.COC(C)(C)C.O
InChIInChI=1S/C5H11N.C5H12O.C2H6.H2O/c1-5-2-3-6-4-5;1-5(2,3)6-4;1-2;/h5-6H,2-4H2,1H3;1-4H3;1-2H3;1H2
InChIKeyMFKZLBWHTCXMGO-UHFFFAOYSA-N
MW221.38 g/mol
LogP2.25
Rot. Bonds

About ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate

ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate (PubChem CID 145463326) has the molecular formula C12H31NO2 and a molecular weight of 221.38 g/mol. Its IUPAC name is ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate.

Molecular Properties

Compound Nameethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate
PubChem CID145463326
Molecular FormulaC12H31NO2
Molecular Weight221.38 g/mol
Exact Mass221.24
IUPAC Nameethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate
SMILESCC.CC1CCNC1.COC(C)(C)C.O
InChIInChI=1S/C5H11N.C5H12O.C2H6.H2O/c1-5-2-3-6-4-5;1-5(2,3)6-4;1-2;/h5-6H,2-4H2,1H3;1-4H3;1-2H3;1H2
InChIKeyMFKZLBWHTCXMGO-UHFFFAOYSA-N
XLogP2.25
TPSA52.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanethiol;3-methylpyrrolidine;dihydrate
CID 169181440
ethane;methanol;3-methylpyrrolidine
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3-methylpyrrolidine;phosphinous acid
CID 142914115
ethane;3-methylpiperidine;hydrate
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ethane;(3S)-3-methylpiperidine
CID 144634573
formamide;3-methylpyrrolidine
CID 143474557
4-(3-methoxy-3-methylbutyl)-3-methylpiperidine
CID 106777691
1,4-dimethylpiperidine;ethane;methanethiol;3-methylpyrrolidine
CID 143539499
3-methylazepane
CID 14291801
2-methoxy-2-methylpropane;hydrate
CID 23212559
methanamine;3-methylpiperidine
CID 178081150
(3R)-3-methoxypyrrolidine;hydrate
CID 164870177

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate?
The IUPAC name of ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate (CID 145463326) is ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate.
What is the SMILES notation for ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate?
The canonical SMILES for ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate is CC.CC1CCNC1.COC(C)(C)C.O.
What is the InChIKey of ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate?
The InChIKey is MFKZLBWHTCXMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C5H12O.C2H6.H2O/c1-5-2-3-6-4-5;1-5(2,3)6-4;1-2;/h5-6H,2-4H2,1H3;1-4H3;1-2H3;1H2.
What are the key properties of ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate?
ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate has a molecular weight of 221.38 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate is sourced from PubChem (CID 145463326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).