(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane

C23H29NO — CID 10088338

IUPAC(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29NO/c1-16-4-8-18(9-5-16)23(19-10-6-17(2)7-11-19)25-22-14-20-12-13-21(15-22)24(20)3/h4-11,20-23H,12-15H2,1-3H3/t20-,21+,22?
InChIKeyPPFYUSNKVHPQHA-CBQGHPETSA-N
MW335.49 g/mol
LogP5.03
Rot. Bonds4

About (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10088338) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10088338
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H29NO/c1-16-4-8-18(9-5-16)23(19-10-6-17(2)7-11-19)25-22-14-20-12-13-21(15-22)24(20)3/h4-11,20-23H,12-15H2,1-3H3/t20-,21+,22?
InChIKeyPPFYUSNKVHPQHA-CBQGHPETSA-N
XLogP5.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 10088338) is (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane is Cc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccc(C)cc2)cc1.
What is the InChIKey of (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is PPFYUSNKVHPQHA-CBQGHPETSA-N. The full InChI is InChI=1S/C23H29NO/c1-16-4-8-18(9-5-16)23(19-10-6-17(2)7-11-19)25-22-14-20-12-13-21(15-22)24(20)3/h4-11,20-23H,12-15H2,1-3H3/t20-,21+,22?.
What are the key properties of (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 335.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10088338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).