(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride

C17H19Cl2NO — CID 53484050

IUPAC(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride
SMILESCN1Cc2ccccc2[C@@H]1C[C@H](O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H18ClNO.ClH/c1-19-11-13-4-2-3-5-15(13)16(19)10-17(20)12-6-8-14(18)9-7-12;/h2-9,16-17,20H,10-11H2,1H3;1H/t16-,17-;/m0./s1
InChIKeyPWTHOTSIBAYZQQ-QJHJCNPRSA-N
MW324.25 g/mol
LogP4.37
Rot. Bonds3

About (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride

(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride (PubChem CID 53484050) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride
PubChem CID53484050
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride
SMILESCN1Cc2ccccc2[C@@H]1C[C@H](O)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H18ClNO.ClH/c1-19-11-13-4-2-3-5-15(13)16(19)10-17(20)12-6-8-14(18)9-7-12;/h2-9,16-17,20H,10-11H2,1H3;1H/t16-,17-;/m0./s1
InChIKeyPWTHOTSIBAYZQQ-QJHJCNPRSA-N
XLogP4.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride (CID 53484050) is (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride is CN1Cc2ccccc2[C@@H]1C[C@H](O)c1ccc(Cl)cc1.Cl.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride?
The InChIKey is PWTHOTSIBAYZQQ-QJHJCNPRSA-N. The full InChI is InChI=1S/C17H18ClNO.ClH/c1-19-11-13-4-2-3-5-15(13)16(19)10-17(20)12-6-8-14(18)9-7-12;/h2-9,16-17,20H,10-11H2,1H3;1H/t16-,17-;/m0./s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride?
(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride has a molecular weight of 324.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 53484050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).