(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C21H26ClN — CID 67854144

IUPAC(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1cccc(C[C@@H]2C3CCc4ccccc4[C@H]3CN2C)c1.Cl
InChIInChI=1S/C21H25N.ClH/c1-15-6-5-7-16(12-15)13-21-19-11-10-17-8-3-4-9-18(17)20(19)14-22(21)2;/h3-9,12,19-21H,10-11,13-14H2,1-2H3;1H/t19?,20-,21-;/m1./s1
InChIKeyKQHTVPMKKFNPRH-IACNOSQHSA-N
MW327.90 g/mol
LogP4.62
Rot. Bonds2

About (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 67854144) has the molecular formula C21H26ClN and a molecular weight of 327.90 g/mol. Its IUPAC name is (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID67854144
Molecular FormulaC21H26ClN
Molecular Weight327.90 g/mol
Exact Mass327.18
IUPAC Name(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCc1cccc(C[C@@H]2C3CCc4ccccc4[C@H]3CN2C)c1.Cl
InChIInChI=1S/C21H25N.ClH/c1-15-6-5-7-16(12-15)13-21-19-11-10-17-8-3-4-9-18(17)20(19)14-22(21)2;/h3-9,12,19-21H,10-11,13-14H2,1-2H3;1H/t19?,20-,21-;/m1./s1
InChIKeyKQHTVPMKKFNPRH-IACNOSQHSA-N
XLogP4.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 67854144) is (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is Cc1cccc(C[C@@H]2C3CCc4ccccc4[C@H]3CN2C)c1.Cl.
What is the InChIKey of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is KQHTVPMKKFNPRH-IACNOSQHSA-N. The full InChI is InChI=1S/C21H25N.ClH/c1-15-6-5-7-16(12-15)13-21-19-11-10-17-8-3-4-9-18(17)20(19)14-22(21)2;/h3-9,12,19-21H,10-11,13-14H2,1-2H3;1H/t19?,20-,21-;/m1./s1.
What are the key properties of (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 327.90 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 67854144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).