2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride

C14H20ClN — CID 154790096

IUPAC2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
SMILESCl.c1ccc(CC2CC3CCCC3N2)cc1
InChIInChI=1S/C14H19N.ClH/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14(12)15-13;/h1-3,5-6,12-15H,4,7-10H2;1H
InChIKeyXDMSYHLKYBWNML-UHFFFAOYSA-N
MW237.77 g/mol
LogP3.18
Rot. Bonds2

About 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride

2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride (PubChem CID 154790096) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride.

Molecular Properties

Compound Name2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
PubChem CID154790096
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride
SMILESCl.c1ccc(CC2CC3CCCC3N2)cc1
InChIInChI=1S/C14H19N.ClH/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14(12)15-13;/h1-3,5-6,12-15H,4,7-10H2;1H
InChIKeyXDMSYHLKYBWNML-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,4R,6S)-2-benzyl-6-cyclohexylpiperidin-4-ol
CID 102259871
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-benzylethanamine
CID 43126113
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-ylmethyl)-N-methyl-2-phenylethanamine
CID 65487131
3-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 85436082
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
6-benzylpiperidin-2-ol
CID 163764963
2-[(4-tert-butylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 106778586
[(2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methanol
CID 11073520
[(2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methanamine
CID 55289373
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
(2R,5R)-2-benzyl-5-(2-phenylethyl)pyrrolidine;hydrochloride
CID 70526250
[(2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl] benzyl carbonate
CID 70401750

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The IUPAC name of 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride (CID 154790096) is 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride.
What is the SMILES notation for 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The canonical SMILES for 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride is Cl.c1ccc(CC2CC3CCCC3N2)cc1.
What is the InChIKey of 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
The InChIKey is XDMSYHLKYBWNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N.ClH/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14(12)15-13;/h1-3,5-6,12-15H,4,7-10H2;1H.
What are the key properties of 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride?
2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride has a molecular weight of 237.77 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;hydrochloride is sourced from PubChem (CID 154790096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).