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

C18H22ClNO — CID 56658029

IUPAC(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
SMILESCc1ccc([C@H](O)C[C@@H]2c3ccccc3CN2C)cc1.Cl
InChIInChI=1S/C18H21NO.ClH/c1-13-7-9-14(10-8-13)18(20)11-17-16-6-4-3-5-15(16)12-19(17)2;/h3-10,17-18,20H,11-12H2,1-2H3;1H/t17-,18-;/m1./s1
InChIKeyYLBKGAFKIIKWGT-JAXOOIEVSA-N
MW303.83 g/mol
LogP4.03
Rot. Bonds3

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

(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride (PubChem CID 56658029) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
PubChem CID56658029
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
SMILESCc1ccc([C@H](O)C[C@@H]2c3ccccc3CN2C)cc1.Cl
InChIInChI=1S/C18H21NO.ClH/c1-13-7-9-14(10-8-13)18(20)11-17-16-6-4-3-5-15(16)12-19(17)2;/h3-10,17-18,20H,11-12H2,1-2H3;1H/t17-,18-;/m1./s1
InChIKeyYLBKGAFKIIKWGT-JAXOOIEVSA-N
XLogP4.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(4-chlorophenyl)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride
CID 56671899
(1S)-1-(4-chlorophenyl)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]ethanol;hydrochloride
CID 53484050
(1R)-2-[(1S)-2,3-dihydro-1H-isoindol-1-yl]-1-(4-methylphenyl)ethanol
CID 16681083
CID 15963515
CID 15963515
1-benzyl-2-methyl-1,3-dihydroisoindole
CID 10585192
2-methyl-1-(4-methylphenyl)-1,3-dihydroisoindole
CID 163561208
3-(2-hydroxy-2-phenylethyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845714
3-[2-hydroxy-2-(4-nitrophenyl)ethyl]-2-(4-methylphenyl)-3H-isoindol-1-one
CID 134845716
(1S)-2-methyl-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 129266150
1,2-dimethyl-1,3-dihydroisoindole
CID 14708634
2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylphenyl)ethanol
CID 63473067
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The IUPAC name of (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride (CID 56658029) is (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride.
What is the SMILES notation for (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The canonical SMILES for (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride is Cc1ccc([C@H](O)C[C@@H]2c3ccccc3CN2C)cc1.Cl.
What is the InChIKey of (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The InChIKey is YLBKGAFKIIKWGT-JAXOOIEVSA-N. The full InChI is InChI=1S/C18H21NO.ClH/c1-13-7-9-14(10-8-13)18(20)11-17-16-6-4-3-5-15(16)12-19(17)2;/h3-10,17-18,20H,11-12H2,1-2H3;1H/t17-,18-;/m1./s1.
What are the key properties of (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
(1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride has a molecular weight of 303.83 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(1R)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride is sourced from PubChem (CID 56658029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).