3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride

C16H24ClNO — CID 86736364

IUPAC3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
SMILESCN1CCC[C@]2(c3cccc(O)c3)CCC[C@@H]2C1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-17-10-4-9-16(8-3-6-14(16)12-17)13-5-2-7-15(18)11-13;/h2,5,7,11,14,18H,3-4,6,8-10,12H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyMGOAALJPOWOSOG-XMZRARIVSA-N
MW281.83 g/mol
LogP3.58
Rot. Bonds1

About 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride

3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride (PubChem CID 86736364) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
PubChem CID86736364
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
SMILESCN1CCC[C@]2(c3cccc(O)c3)CCC[C@@H]2C1.Cl
InChIInChI=1S/C16H23NO.ClH/c1-17-10-4-9-16(8-3-6-14(16)12-17)13-5-2-7-15(18)11-13;/h2,5,7,11,14,18H,3-4,6,8-10,12H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyMGOAALJPOWOSOG-XMZRARIVSA-N
XLogP3.58
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
3-[(1R,5R,9S)-2,9-dimethyl-2-azabicyclo[3.3.1]nonan-5-yl]phenol;hydrochloride
CID 45262435
3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
CID 21330576
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
CID 21330681
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
9-(3-hydroxyphenyl)-3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-ol
CID 86260595
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987

Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride?
The IUPAC name of 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride (CID 86736364) is 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride.
What is the SMILES notation for 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride?
The canonical SMILES for 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride is CN1CCC[C@]2(c3cccc(O)c3)CCC[C@@H]2C1.Cl.
What is the InChIKey of 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride?
The InChIKey is MGOAALJPOWOSOG-XMZRARIVSA-N. The full InChI is InChI=1S/C16H23NO.ClH/c1-17-10-4-9-16(8-3-6-14(16)12-17)13-5-2-7-15(18)11-13;/h2,5,7,11,14,18H,3-4,6,8-10,12H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride?
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride has a molecular weight of 281.83 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride is sourced from PubChem (CID 86736364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).