(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol

C14H26N2O2 — CID 71096968

IUPAC(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol
SMILESCC[C@](O)(C1=CC(ON)=CCC1)[C@H](C)CN(C)C
InChIInChI=1S/C14H26N2O2/c1-5-14(17,11(2)10-16(3)4)12-7-6-8-13(9-12)18-15/h8-9,11,17H,5-7,10,15H2,1-4H3/t11-,14-/m1/s1
InChIKeyQCYDJMNNPDQMPK-BXUZGUMPSA-N
MW254.37 g/mol
LogP1.82
Rot. Bonds6

About (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol

(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol (PubChem CID 71096968) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol.

Molecular Properties

Compound Name(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol
PubChem CID71096968
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Name(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol
SMILESCC[C@](O)(C1=CC(ON)=CCC1)[C@H](C)CN(C)C
InChIInChI=1S/C14H26N2O2/c1-5-14(17,11(2)10-16(3)4)12-7-6-8-13(9-12)18-15/h8-9,11,17H,5-7,10,15H2,1-4H3/t11-,14-/m1/s1
InChIKeyQCYDJMNNPDQMPK-BXUZGUMPSA-N
XLogP1.82
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol?
The IUPAC name of (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol (CID 71096968) is (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol.
What is the SMILES notation for (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol?
The canonical SMILES for (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol is CC[C@](O)(C1=CC(ON)=CCC1)[C@H](C)CN(C)C.
What is the InChIKey of (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol?
The InChIKey is QCYDJMNNPDQMPK-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-5-14(17,11(2)10-16(3)4)12-7-6-8-13(9-12)18-15/h8-9,11,17H,5-7,10,15H2,1-4H3/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol?
(2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol has a molecular weight of 254.37 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(3-aminooxycyclohexa-1,3-dien-1-yl)-1-(dimethylamino)-2-methylpentan-3-ol is sourced from PubChem (CID 71096968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).