4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol

C12H19NO3 — CID 162640517

IUPAC4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol
SMILES[2H]C([2H])([2H])C([2H])(NC[C@H](O)COc1ccc(O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1/i1D3,2D3,9D
InChIKeyADUKCCWBEDSMEB-PKPOXZPGSA-N
MW232.33 g/mol
LogP1.13
Rot. Bonds8

About 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol

4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol (PubChem CID 162640517) has the molecular formula C12H19NO3 and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol
PubChem CID162640517
Molecular FormulaC12H19NO3
Molecular Weight232.33 g/mol
Exact Mass232.18
IUPAC Name4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol
SMILES[2H]C([2H])([2H])C([2H])(NC[C@H](O)COc1ccc(O)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1/i1D3,2D3,9D
InChIKeyADUKCCWBEDSMEB-PKPOXZPGSA-N
XLogP1.13
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
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
1-(2-deuteriopropan-2-ylamino)-3-[4-[2-(trideuteriomethoxy)ethyl]phenoxy]propan-2-ol
CID 25145318
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
2-[2-hydroxy-5-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 101042913
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol?
The IUPAC name of 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol (CID 162640517) is 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol.
What is the SMILES notation for 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol?
The canonical SMILES for 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol is [2H]C([2H])([2H])C([2H])(NC[C@H](O)COc1ccc(O)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol?
The InChIKey is ADUKCCWBEDSMEB-PKPOXZPGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1/i1D3,2D3,9D.
What are the key properties of 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol?
4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol has a molecular weight of 232.33 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)-2-hydroxypropoxy]phenol is sourced from PubChem (CID 162640517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).