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

C18H22ClNO — CID 53484036

IUPAC(1S)-2-[(1S)-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-;/m0./s1
InChIKeyYLBKGAFKIIKWGT-APTPAJQOSA-N
MW303.83 g/mol
LogP4.03
Rot. Bonds3

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

(1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride (PubChem CID 53484036) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride
PubChem CID53484036
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(1S)-2-[(1S)-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-;/m0./s1
InChIKeyYLBKGAFKIIKWGT-APTPAJQOSA-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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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The IUPAC name of (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride (CID 53484036) is (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride.
What is the SMILES notation for (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The canonical SMILES for (1S)-2-[(1S)-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 (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
The InChIKey is YLBKGAFKIIKWGT-APTPAJQOSA-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-;/m0./s1.
What are the key properties of (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride?
(1S)-2-[(1S)-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 (1S)-2-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]-1-(4-methylphenyl)ethanol;hydrochloride is sourced from PubChem (CID 53484036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).