2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol

C16H27NO2 — CID 170640520

IUPAC2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol
SMILES[2H]C([2H])(Oc1ccc([C@@H](N)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC
InChIInChI=1S/C16H27NO2/c1-5-6-12(2)11-19-14-9-7-13(8-10-14)15(17)16(3,4)18/h7-10,12,15,18H,5-6,11,17H2,1-4H3/t12-,15-/m1/s1/i3D3,4D3,11D2
InChIKeyUQNXIPINZHPXDO-CGZNQLDNSA-N
MW273.45 g/mol
LogP3.27
Rot. Bonds9

About 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol

2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol (PubChem CID 170640520) has the molecular formula C16H27NO2 and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol.

Molecular Properties

Compound Name2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol
PubChem CID170640520
Molecular FormulaC16H27NO2
Molecular Weight273.45 g/mol
Exact Mass273.25
IUPAC Name2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol
SMILES[2H]C([2H])(Oc1ccc([C@@H](N)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC
InChIInChI=1S/C16H27NO2/c1-5-6-12(2)11-19-14-9-7-13(8-10-14)15(17)16(3,4)18/h7-10,12,15,18H,5-6,11,17H2,1-4H3/t12-,15-/m1/s1/i3D3,4D3,11D2
InChIKeyUQNXIPINZHPXDO-CGZNQLDNSA-N
XLogP3.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol with MolForge

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Related Compounds

tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
CID 170640584
methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170640525
(1R)-2-methoxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propan-1-amine
CID 170640517
1-amino-2-methyl-1-(4-propan-2-yloxyphenyl)propan-2-ol
CID 116942097
(1S)-1-[4-(2-methylpentoxy)phenyl]propan-1-ol
CID 55189541
1-amino-1-[2-fluoro-4-(2-methylpentoxy)phenyl]-2-methylpropan-2-ol
CID 170640580
(3S)-4-methoxy-4-methyl-3-[4-(2-methylpentoxy)phenyl]pentan-2-amine
CID 170640480
2,2,2-trifluoro-1-(4-propoxyphenyl)ethanamine
CID 63896619
lawrencium;(3S)-4-methoxy-4-methyl-3-[4-(2-methylpentoxy)phenyl]pentan-2-amine
CID 170640479
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pentan-3-ol
CID 104930422
1-[4-(3-methylbutoxy)phenyl]butan-1-amine
CID 153373818
N-[(1R)-2-hydroxy-2-methyl-1-[4-(2-methylpentoxy)phenyl]propyl]-2-phenylpropanamide
CID 140569565

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol?
The IUPAC name of 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol (CID 170640520) is 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol.
What is the SMILES notation for 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol?
The canonical SMILES for 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol is [2H]C([2H])(Oc1ccc([C@@H](N)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC.
What is the InChIKey of 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol?
The InChIKey is UQNXIPINZHPXDO-CGZNQLDNSA-N. The full InChI is InChI=1S/C16H27NO2/c1-5-6-12(2)11-19-14-9-7-13(8-10-14)15(17)16(3,4)18/h7-10,12,15,18H,5-6,11,17H2,1-4H3/t12-,15-/m1/s1/i3D3,4D3,11D2.
What are the key properties of 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol?
2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol has a molecular weight of 273.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]methyl]-1,1,1,3,3,3-hexadeuteriopropan-2-ol is sourced from PubChem (CID 170640520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).