1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol

C13H20ClNO2 — CID 22943252

IUPAC1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
SMILESC[C@@H](NCC(C)(C)O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-9(15-8-13(2,3)17)12(16)10-5-4-6-11(14)7-10/h4-7,9,12,15-17H,8H2,1-3H3/t9-,12-/m1/s1
InChIKeyHNCYQMTVBUBCJE-BXKDBHETSA-N
MW257.76 g/mol
LogP2.12
Rot. Bonds5

About 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol

1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 22943252) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
PubChem CID22943252
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
SMILESC[C@@H](NCC(C)(C)O)[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-9(15-8-13(2,3)17)12(16)10-5-4-6-11(14)7-10/h4-7,9,12,15-17H,8H2,1-3H3/t9-,12-/m1/s1
InChIKeyHNCYQMTVBUBCJE-BXKDBHETSA-N
XLogP2.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol with MolForge

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Related Compounds

(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
CID 101431798
2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
CID 3027654
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
(1S,2S)-1-(3-chlorophenyl)-2-(methylamino)propan-1-ol;hydrochloride
CID 175665348
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
CID 45039022
(1S,2R)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
CID 45039021
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
1-[1-(3-chlorophenyl)ethylamino]propan-2-ol
CID 43499317
1-(3-chlorophenyl)-2-methylsulfonylpropan-1-ol
CID 102550104

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol (CID 22943252) is 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol is C[C@@H](NCC(C)(C)O)[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is HNCYQMTVBUBCJE-BXKDBHETSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-9(15-8-13(2,3)17)12(16)10-5-4-6-11(14)7-10/h4-7,9,12,15-17H,8H2,1-3H3/t9-,12-/m1/s1.
What are the key properties of 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol?
1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 257.76 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 22943252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).