2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride

C13H21Cl2NO2 — CID 3027654

IUPAC2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
SMILESCC(NC(C)(C)CO)C(O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;/h4-7,9,12,15-17H,8H2,1-3H3;1H
InChIKeyXVNHCJQYNGGYTC-UHFFFAOYSA-N
MW294.22 g/mol
LogP2.54
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride

2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride (PubChem CID 3027654) has the molecular formula C13H21Cl2NO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
PubChem CID3027654
Molecular FormulaC13H21Cl2NO2
Molecular Weight294.22 g/mol
Exact Mass293.09
IUPAC Name2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
SMILESCC(NC(C)(C)CO)C(O)c1cccc(Cl)c1.Cl
InChIInChI=1S/C13H20ClNO2.ClH/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;/h4-7,9,12,15-17H,8H2,1-3H3;1H
InChIKeyXVNHCJQYNGGYTC-UHFFFAOYSA-N
XLogP2.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S)-1-(3-chlorophenyl)-2-(methylamino)propan-1-ol;hydrochloride
CID 175665348
(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
1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
CID 22943252
2-[[1-(4-fluoro-3-methylphenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol
CID 82315070
(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
CID 101431798
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 52904788
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
(1S,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-1-tritiopropan-1-ol
CID 91114712
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride?
The IUPAC name of 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride (CID 3027654) is 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride?
The canonical SMILES for 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride is CC(NC(C)(C)CO)C(O)c1cccc(Cl)c1.Cl.
What is the InChIKey of 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride?
The InChIKey is XVNHCJQYNGGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2.ClH/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10;/h4-7,9,12,15-17H,8H2,1-3H3;1H.
What are the key properties of 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride?
2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride has a molecular weight of 294.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride is sourced from PubChem (CID 3027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).