1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol

C16H26N2O2 — CID 171394853

IUPAC1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(/N=C/c1ccc(OCC(O)CNC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)C([2H])([2H])[2H]
InChIInChI=1S/C16H26N2O2/c1-12(2)17-9-14-5-7-16(8-6-14)20-11-15(19)10-18-13(3)4/h5-9,12-13,15,18-19H,10-11H2,1-4H3/b17-9+/i1D3,2D3,3D3,4D3,12D,13D
InChIKeyZLXMAHMMDOCLOI-IBYNSCGNSA-N
MW292.48 g/mol
LogP2.25
Rot. Bonds12

About 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol

1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol (PubChem CID 171394853) has the molecular formula C16H26N2O2 and a molecular weight of 292.48 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol
PubChem CID171394853
Molecular FormulaC16H26N2O2
Molecular Weight292.48 g/mol
Exact Mass292.29
IUPAC Name1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol
SMILES[2H]C([2H])([2H])C([2H])(/N=C/c1ccc(OCC(O)CNC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)C([2H])([2H])[2H]
InChIInChI=1S/C16H26N2O2/c1-12(2)17-9-14-5-7-16(8-6-14)20-11-15(19)10-18-13(3)4/h5-9,12-13,15,18-19H,10-11H2,1-4H3/b17-9+/i1D3,2D3,3D3,4D3,12D,13D
InChIKeyZLXMAHMMDOCLOI-IBYNSCGNSA-N
XLogP2.25
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol
CID 162640517
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CID 25145318
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(9H-carbazol-4-yloxy)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)propan-2-ol;hydrochloride
CID 162640454
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-methoxyphenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635112
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol (CID 171394853) is 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol is [2H]C([2H])([2H])C([2H])(/N=C/c1ccc(OCC(O)CNC([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)C([2H])([2H])[2H].
What is the InChIKey of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol?
The InChIKey is ZLXMAHMMDOCLOI-IBYNSCGNSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12(2)17-9-14-5-7-16(8-6-14)20-11-15(19)10-18-13(3)4/h5-9,12-13,15,18-19H,10-11H2,1-4H3/b17-9+/i1D3,2D3,3D3,4D3,12D,13D.
What are the key properties of 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol?
1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol has a molecular weight of 292.48 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-3-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yliminomethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 171394853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).