(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C16H23N — CID 70595398

IUPAC(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1N[C@@H](c2ccccc2)CC2CCCCC21
InChIInChI=1S/C16H23N/c1-12-15-10-6-5-9-14(15)11-16(17-12)13-7-3-2-4-8-13/h2-4,7-8,12,14-17H,5-6,9-11H2,1H3/t12?,14?,15?,16-/m1/s1
InChIKeyNMEZCDYMXRNUDZ-GFNQVQDPSA-N
MW229.37 g/mol
LogP3.92
Rot. Bonds1

About (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 70595398) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID70595398
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCC1N[C@@H](c2ccccc2)CC2CCCCC21
InChIInChI=1S/C16H23N/c1-12-15-10-6-5-9-14(15)11-16(17-12)13-7-3-2-4-8-13/h2-4,7-8,12,14-17H,5-6,9-11H2,1H3/t12?,14?,15?,16-/m1/s1
InChIKeyNMEZCDYMXRNUDZ-GFNQVQDPSA-N
XLogP3.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-methyl-6-phenylpiperidin-4-ol
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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 70595398) is (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is CC1N[C@@H](c2ccccc2)CC2CCCCC21.
What is the InChIKey of (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is NMEZCDYMXRNUDZ-GFNQVQDPSA-N. The full InChI is InChI=1S/C16H23N/c1-12-15-10-6-5-9-14(15)11-16(17-12)13-7-3-2-4-8-13/h2-4,7-8,12,14-17H,5-6,9-11H2,1H3/t12?,14?,15?,16-/m1/s1.
What are the key properties of (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 229.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 70595398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).