(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C13H17N — CID 10261870

IUPAC(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1C[C@@H]2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C13H17N/c1-14-8-11-7-6-10-4-2-3-5-12(10)13(11)9-14/h2-5,11,13H,6-9H2,1H3/t11-,13+/m0/s1
InChIKeyJMLXYPJMPDOEKO-WCQYABFASA-N
MW187.29 g/mol
LogP2.28
Rot. Bonds

About (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 10261870) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID10261870
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCN1C[C@@H]2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C13H17N/c1-14-8-11-7-6-10-4-2-3-5-12(10)13(11)9-14/h2-5,11,13H,6-9H2,1H3/t11-,13+/m0/s1
InChIKeyJMLXYPJMPDOEKO-WCQYABFASA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR,10bR)-3-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260521
(2aS,8bR)-1-methyl-2a,3,4,8b-tetrahydro-2H-naphtho[1,2-b]azete
CID 165353266
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 141001034
3-butyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 19093629
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
(4aR,10bS)-3-benzyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 15751777
(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 67942351
(2R,7S)-4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 86736419
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
19-methyl-14,19,22-triazapentacyclo[11.7.2.02,7.09,22.017,21]docosa-2,4,6,9,11-pentaene
CID 70501709
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 10261870) is (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CN1C[C@@H]2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is JMLXYPJMPDOEKO-WCQYABFASA-N. The full InChI is InChI=1S/C13H17N/c1-14-8-11-7-6-10-4-2-3-5-12(10)13(11)9-14/h2-5,11,13H,6-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 187.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 10261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).