(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane

C22H27NO2 — CID 10404824

IUPAC(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-23-18-10-11-19(23)15-21(14-18)25-22(16-6-4-3-5-7-16)17-8-12-20(24-2)13-9-17/h3-9,12-13,18-19,21-22H,10-11,14-15H2,1-2H3/t18-,19+,21?,22?
InChIKeyAFWLTZMAQCSANY-IVCWUUCSSA-N
MW337.46 g/mol
LogP4.43
Rot. Bonds5

About (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10404824) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10404824
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1
InChIInChI=1S/C22H27NO2/c1-23-18-10-11-19(23)15-21(14-18)25-22(16-6-4-3-5-7-16)17-8-12-20(24-2)13-9-17/h3-9,12-13,18-19,21-22H,10-11,14-15H2,1-2H3/t18-,19+,21?,22?
InChIKeyAFWLTZMAQCSANY-IVCWUUCSSA-N
XLogP4.43
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Ethybenztropine
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(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol
CID 10668211
N,N-dimethyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]cyclohexan-1-amine
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1-[3-[4-(4-Pyrrolidin-1-ylcyclohexyl)phenoxy]propyl]piperidine
CID 11978859
N,N-dimethyl-3-phenoxy-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 16747689
4-(3-(Dimethylamino)-1-(4-(3-(piperidin-1-yl)propoxy)phenyl)propoxy)benzonitrile
CID 24947377
N,N-dimethyl-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)-3-(p-tolyloxy)propan-1-amine
CID 24947378
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CID 24947379

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 10404824) is (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane is COc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1.
What is the InChIKey of (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is AFWLTZMAQCSANY-IVCWUUCSSA-N. The full InChI is InChI=1S/C22H27NO2/c1-23-18-10-11-19(23)15-21(14-18)25-22(16-6-4-3-5-7-16)17-8-12-20(24-2)13-9-17/h3-9,12-13,18-19,21-22H,10-11,14-15H2,1-2H3/t18-,19+,21?,22?.
What are the key properties of (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 337.46 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-methoxyphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10404824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).