(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine

C13H20N2O — CID 134896871

IUPAC(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine
SMILESC/C=N/O[C@@H](c1ccccc1)[C@H](C)N(C)C
InChIInChI=1S/C13H20N2O/c1-5-14-16-13(11(2)15(3)4)12-9-7-6-8-10-12/h5-11,13H,1-4H3/b14-5+/t11-,13+/m0/s1
InChIKeyKJHDGOUQPFDRQT-CAAIZYGYSA-N
MW220.32 g/mol
LogP2.70
Rot. Bonds5

About (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine

(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine (PubChem CID 134896871) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine.

Molecular Properties

Compound Name(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine
PubChem CID134896871
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine
SMILESC/C=N/O[C@@H](c1ccccc1)[C@H](C)N(C)C
InChIInChI=1S/C13H20N2O/c1-5-14-16-13(11(2)15(3)4)12-9-7-6-8-10-12/h5-11,13H,1-4H3/b14-5+/t11-,13+/m0/s1
InChIKeyKJHDGOUQPFDRQT-CAAIZYGYSA-N
XLogP2.70
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methylephedrine
CID 4374
Methylephedrine
CID 64782
Benzenemethanol, alpha-(1-(dimethylamino)ethyl)-, hydrochloride, (R*,S*)-(+-)-
CID 198190
(1S,2S)-(+)-N-Methylpseudoephedrine
CID 7059596
Etafedrine
CID 94532
Etafedrine Hydrochloride
CID 76964725
DL-Methylephedrine saccharinate
CID 9851505
2-Ethylmethylamino-1-phenylpropan-1-ol
CID 10734
2-Methoxy-N,N-dimethyl-2-phenylethan-1-amine
CID 23180
(1R,2S)-(+)-2-(Dibutylamino)-1-phenyl-1-propanol
CID 9903376
Methylephedrine, (+)-
CID 102023
N-Diethylnorephedrine
CID 11356230

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine?
The IUPAC name of (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine (CID 134896871) is (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine.
What is the SMILES notation for (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine?
The canonical SMILES for (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine is C/C=N/O[C@@H](c1ccccc1)[C@H](C)N(C)C.
What is the InChIKey of (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine?
The InChIKey is KJHDGOUQPFDRQT-CAAIZYGYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-5-14-16-13(11(2)15(3)4)12-9-7-6-8-10-12/h5-11,13H,1-4H3/b14-5+/t11-,13+/m0/s1.
What are the key properties of (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine?
(1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine has a molecular weight of 220.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(E)-ethylideneamino]oxy-N,N-dimethyl-1-phenylpropan-2-amine is sourced from PubChem (CID 134896871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).