(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol

C19H28N2O2 — CID 57169028

IUPAC(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol
SMILESCC1=C(NOC[C@H](O)CN(C)C)C(=Cc2ccccc2)CCC1
InChIInChI=1S/C19H28N2O2/c1-15-8-7-11-17(12-16-9-5-4-6-10-16)19(15)20-23-14-18(22)13-21(2)3/h4-6,9-10,12,18,20,22H,7-8,11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyAGEJZMOLUKQVKA-GOSISDBHSA-N
MW316.44 g/mol
LogP2.97
Rot. Bonds7

About (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol

(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol (PubChem CID 57169028) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol
PubChem CID57169028
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol
SMILESCC1=C(NOC[C@H](O)CN(C)C)C(=Cc2ccccc2)CCC1
InChIInChI=1S/C19H28N2O2/c1-15-8-7-11-17(12-16-9-5-4-6-10-16)19(15)20-23-14-18(22)13-21(2)3/h4-6,9-10,12,18,20,22H,7-8,11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyAGEJZMOLUKQVKA-GOSISDBHSA-N
XLogP2.97
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol with MolForge

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Related Compounds

N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
CID 57142195
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 56997237
1-[(6-Benzylidenecyclohexen-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57008120
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-[3-(dimethylamino)propylamino]propan-2-ol
CID 57048025
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(tert-butylamino)propan-2-ol
CID 57064517
(2S)-1-[(8-benzylidenecycloocten-1-yl)amino]oxy-3-morpholin-4-ylpropan-2-ol
CID 57066574
(1S,2R)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 57070557
(2S)-1-[(5-benzylidenecyclopenten-1-yl)amino]oxy-3-[di(propan-2-yl)amino]propan-2-ol
CID 57089043
(2S)-1-[(6-benzylidenecyclohexen-1-yl)amino]oxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 57103808

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol?
The IUPAC name of (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol (CID 57169028) is (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol is CC1=C(NOC[C@H](O)CN(C)C)C(=Cc2ccccc2)CCC1.
What is the InChIKey of (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol?
The InChIKey is AGEJZMOLUKQVKA-GOSISDBHSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15-8-7-11-17(12-16-9-5-4-6-10-16)19(15)20-23-14-18(22)13-21(2)3/h4-6,9-10,12,18,20,22H,7-8,11,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol?
(2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol has a molecular weight of 316.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(6-benzylidene-2-methylcyclohexen-1-yl)amino]oxy-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 57169028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).