ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene

C21H30N2O2 — CID 155739040

IUPACethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene
SMILESCC.Cc1ccccc1.O/N=C/[C@@H]1CC(OCc2ccccc2)CN1
InChIInChI=1S/C12H16N2O2.C7H8.C2H6/c15-14-7-11-6-12(8-13-11)16-9-10-4-2-1-3-5-10;1-7-5-3-2-4-6-7;1-2/h1-5,7,11-13,15H,6,8-9H2;2-6H,1H3;1-2H3/b14-7+;;/t11-,12?;;/m0../s1
InChIKeyCHYZOEXJXQEYAN-VWWBIIANSA-N
MW342.48 g/mol
LogP4.41
Rot. Bonds4

About ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene

ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene (PubChem CID 155739040) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene.

Molecular Properties

Compound Nameethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene
PubChem CID155739040
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Nameethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene
SMILESCC.Cc1ccccc1.O/N=C/[C@@H]1CC(OCc2ccccc2)CN1
InChIInChI=1S/C12H16N2O2.C7H8.C2H6/c15-14-7-11-6-12(8-13-11)16-9-10-4-2-1-3-5-10;1-7-5-3-2-4-6-7;1-2/h1-5,7,11-13,15H,6,8-9H2;2-6H,1H3;1-2H3/b14-7+;;/t11-,12?;;/m0../s1
InChIKeyCHYZOEXJXQEYAN-VWWBIIANSA-N
XLogP4.41
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-2-ethyl-4-phenylmethoxypyrrolidine
CID 71204325
4-phenylmethoxy-2-propan-2-ylpyrrolidine
CID 23588974
(2S,4R)-N,N-dimethyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 25179151
methylcyclobutane;4-phenylmethoxypyrrolidine-2-carbonitrile
CID 155739038
1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
CID 163256159
5-methyl-3-phenylmethoxyazepane
CID 123477831
5-phenylmethoxypiperidine-2-carboxylic acid
CID 83646959
(2R,4R)-2-benzhydryl-4-[(4-ethenylphenyl)methoxy]pyrrolidine
CID 177461252
(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
(2S,3R)-2-methyl-3-phenylmethoxyazetidine
CID 163409920
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
4-methoxy-2-(phenylmethoxymethyl)pyrrolidine
CID 22001421

Frequently Asked Questions

What is the IUPAC name of ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene?
The IUPAC name of ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene (CID 155739040) is ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene.
What is the SMILES notation for ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene?
The canonical SMILES for ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene is CC.Cc1ccccc1.O/N=C/[C@@H]1CC(OCc2ccccc2)CN1.
What is the InChIKey of ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene?
The InChIKey is CHYZOEXJXQEYAN-VWWBIIANSA-N. The full InChI is InChI=1S/C12H16N2O2.C7H8.C2H6/c15-14-7-11-6-12(8-13-11)16-9-10-4-2-1-3-5-10;1-7-5-3-2-4-6-7;1-2/h1-5,7,11-13,15H,6,8-9H2;2-6H,1H3;1-2H3/b14-7+;;/t11-,12?;;/m0../s1.
What are the key properties of ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene?
ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene has a molecular weight of 342.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(NE)-N-[[(2S)-4-phenylmethoxypyrrolidin-2-yl]methylidene]hydroxylamine;toluene is sourced from PubChem (CID 155739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).