[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane

C26H41N2O2+ — CID 161299085

IUPAC[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane
SMILESC.C[N+]1(Cc2ccccc2)CCC[C@H]1CO.OC[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C13H20NO.C12H17NO.CH4/c1-14(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11;/h2-4,6-7,13,15H,5,8-11H2,1H3;1-3,5-6,12,14H,4,7-10H2;1H4/q+1;;/t13-,14?;12-;/m00./s1
InChIKeyVHJCOTKFJVQUFN-KZRNPKJBSA-N
MW413.63 g/mol
LogP4.07
Rot. Bonds6

About [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane

[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane (PubChem CID 161299085) has the molecular formula C26H41N2O2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane.

Molecular Properties

Compound Name[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane
PubChem CID161299085
Molecular FormulaC26H41N2O2+
Molecular Weight413.63 g/mol
Exact Mass413.32
IUPAC Name[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane
SMILESC.C[N+]1(Cc2ccccc2)CCC[C@H]1CO.OC[C@@H]1CCCN1Cc1ccccc1
InChIInChI=1S/C13H20NO.C12H17NO.CH4/c1-14(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11;/h2-4,6-7,13,15H,5,8-11H2,1H3;1-3,5-6,12,14H,4,7-10H2;1H4/q+1;;/t13-,14?;12-;/m00./s1
InChIKeyVHJCOTKFJVQUFN-KZRNPKJBSA-N
XLogP4.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 42127568
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
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[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 112734019
[1-[(1-benzylimidazol-2-yl)methyl]piperidin-2-yl]methanol
CID 110898884
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
CID 61407137
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane?
The IUPAC name of [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane (CID 161299085) is [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane.
What is the SMILES notation for [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane?
The canonical SMILES for [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane is C.C[N+]1(Cc2ccccc2)CCC[C@H]1CO.OC[C@@H]1CCCN1Cc1ccccc1.
What is the InChIKey of [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane?
The InChIKey is VHJCOTKFJVQUFN-KZRNPKJBSA-N. The full InChI is InChI=1S/C13H20NO.C12H17NO.CH4/c1-14(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11;/h2-4,6-7,13,15H,5,8-11H2,1H3;1-3,5-6,12,14H,4,7-10H2;1H4/q+1;;/t13-,14?;12-;/m00./s1.
What are the key properties of [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane?
[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane has a molecular weight of 413.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane is sourced from PubChem (CID 161299085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).