3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol

C16H23NO — CID 15456351

IUPAC3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol
SMILESCN1[C@@H]2CCCC[C@@H]2CC[C@H]1c1cccc(O)c1
InChIInChI=1S/C16H23NO/c1-17-15-8-3-2-5-12(15)9-10-16(17)13-6-4-7-14(18)11-13/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3/t12-,15-,16+/m1/s1
InChIKeyIVWGDNPZRBMPEZ-WQVCFCJDSA-N
MW245.37 g/mol
LogP3.72
Rot. Bonds1

About 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol

3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol (PubChem CID 15456351) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol.

Molecular Properties

Compound Name3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol
PubChem CID15456351
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol
SMILESCN1[C@@H]2CCCC[C@@H]2CC[C@H]1c1cccc(O)c1
InChIInChI=1S/C16H23NO/c1-17-15-8-3-2-5-12(15)9-10-16(17)13-6-4-7-14(18)11-13/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3/t12-,15-,16+/m1/s1
InChIKeyIVWGDNPZRBMPEZ-WQVCFCJDSA-N
XLogP3.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol?
The IUPAC name of 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol (CID 15456351) is 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol.
What is the SMILES notation for 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol?
The canonical SMILES for 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol is CN1[C@@H]2CCCC[C@@H]2CC[C@H]1c1cccc(O)c1.
What is the InChIKey of 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol?
The InChIKey is IVWGDNPZRBMPEZ-WQVCFCJDSA-N. The full InChI is InChI=1S/C16H23NO/c1-17-15-8-3-2-5-12(15)9-10-16(17)13-6-4-7-14(18)11-13/h4,6-7,11-12,15-16,18H,2-3,5,8-10H2,1H3/t12-,15-,16+/m1/s1.
What are the key properties of 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol?
3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol has a molecular weight of 245.37 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-2-yl]phenol is sourced from PubChem (CID 15456351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).