[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol

C12H21NO — CID 15696063

IUPAC[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol
SMILESC[C@@H]1C=C[C@@H]2[C@@H](CCCN2C)[C@@H]1CO
InChIInChI=1S/C12H21NO/c1-9-5-6-12-10(11(9)8-14)4-3-7-13(12)2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyBGKIKBJWAPUDCT-WRWGMCAJSA-N
MW195.31 g/mol
LogP1.51
Rot. Bonds1

About [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol

[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol (PubChem CID 15696063) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol.

Molecular Properties

Compound Name[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol
PubChem CID15696063
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol
SMILESC[C@@H]1C=C[C@@H]2[C@@H](CCCN2C)[C@@H]1CO
InChIInChI=1S/C12H21NO/c1-9-5-6-12-10(11(9)8-14)4-3-7-13(12)2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/t9-,10+,11-,12-/m1/s1
InChIKeyBGKIKBJWAPUDCT-WRWGMCAJSA-N
XLogP1.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol?
The IUPAC name of [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol (CID 15696063) is [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol.
What is the SMILES notation for [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol?
The canonical SMILES for [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol is C[C@@H]1C=C[C@@H]2[C@@H](CCCN2C)[C@@H]1CO.
What is the InChIKey of [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol?
The InChIKey is BGKIKBJWAPUDCT-WRWGMCAJSA-N. The full InChI is InChI=1S/C12H21NO/c1-9-5-6-12-10(11(9)8-14)4-3-7-13(12)2/h5-6,9-12,14H,3-4,7-8H2,1-2H3/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol?
[(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol has a molecular weight of 195.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6R,8aR)-1,6-dimethyl-3,4,4a,5,6,8a-hexahydro-2H-quinolin-5-yl]methanol is sourced from PubChem (CID 15696063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).