3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C16H24ClN — CID 70664702

IUPAC3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCC(C)c1cccc2c1CCC1(C)CNCC21.Cl
InChIInChI=1S/C16H23N.ClH/c1-11(2)12-5-4-6-14-13(12)7-8-16(3)10-17-9-15(14)16;/h4-6,11,15,17H,7-10H2,1-3H3;1H
InChIKeyGBCJWXCDTCUMKE-UHFFFAOYSA-N
MW265.83 g/mol
LogP3.87
Rot. Bonds1

About 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 70664702) has the molecular formula C16H24ClN and a molecular weight of 265.83 g/mol. Its IUPAC name is 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID70664702
Molecular FormulaC16H24ClN
Molecular Weight265.83 g/mol
Exact Mass265.16
IUPAC Name3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESCC(C)c1cccc2c1CCC1(C)CNCC21.Cl
InChIInChI=1S/C16H23N.ClH/c1-11(2)12-5-4-6-14-13(12)7-8-16(3)10-17-9-15(14)16;/h4-6,11,15,17H,7-10H2,1-3H3;1H
InChIKeyGBCJWXCDTCUMKE-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,9bS)-3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 70664700
(3aR,9bR)-3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 46909527
3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664557
(3aS,9bS)-3a-methyl-6-prop-1-enyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 123344212
6-chloro-3a,7-dimethyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664486
(3aS,9bS)-6-chloro-7-methoxy-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664756
(3aS,9bR)-6-chloro-7-ethenyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 70664783
(3aS,9bR)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 70664450
(3aR,9bS)-6-chloro-7-ethyl-3a-methyl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole
CID 46909533
6-chloro-3a-methyl-2,3,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
CID 70664482
(3aR,9bR)-6-chloro-3a-methyl-2,3,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
CID 25231012
(4S)-2,2,4-trimethyl-8-propan-2-yl-3,4-dihydro-1H-quinoline
CID 99963884

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 70664702) is 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is CC(C)c1cccc2c1CCC1(C)CNCC21.Cl.
What is the InChIKey of 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is GBCJWXCDTCUMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N.ClH/c1-11(2)12-5-4-6-14-13(12)7-8-16(3)10-17-9-15(14)16;/h4-6,11,15,17H,7-10H2,1-3H3;1H.
What are the key properties of 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 265.83 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-6-propan-2-yl-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 70664702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).