3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

C16H22ClN — CID 70664557

IUPAC3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESC/C=C\c1cccc2c1CCC1(C)CNCC21.Cl
InChIInChI=1S/C16H21N.ClH/c1-3-5-12-6-4-7-14-13(12)8-9-16(2)11-17-10-15(14)16;/h3-7,15,17H,8-11H2,1-2H3;1H/b5-3-;
InChIKeyLTIBYDSOKRZUCZ-FBZPGIPVSA-N
MW263.81 g/mol
LogP3.78
Rot. Bonds1

About 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride

3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (PubChem CID 70664557) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
PubChem CID70664557
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
SMILESC/C=C\c1cccc2c1CCC1(C)CNCC21.Cl
InChIInChI=1S/C16H21N.ClH/c1-3-5-12-6-4-7-14-13(12)8-9-16(2)11-17-10-15(14)16;/h3-7,15,17H,8-11H2,1-2H3;1H/b5-3-;
InChIKeyLTIBYDSOKRZUCZ-FBZPGIPVSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The IUPAC name of 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride (CID 70664557) is 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride.
What is the SMILES notation for 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The canonical SMILES for 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is C/C=C\c1cccc2c1CCC1(C)CNCC21.Cl.
What is the InChIKey of 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
The InChIKey is LTIBYDSOKRZUCZ-FBZPGIPVSA-N. The full InChI is InChI=1S/C16H21N.ClH/c1-3-5-12-6-4-7-14-13(12)8-9-16(2)11-17-10-15(14)16;/h3-7,15,17H,8-11H2,1-2H3;1H/b5-3-;.
What are the key properties of 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride?
3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride has a molecular weight of 263.81 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride is sourced from PubChem (CID 70664557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).