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

C21H24BrNO — CID 10340096

IUPAC(1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIInChI=1S/C21H24BrNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeySEWXBXLWXQAVHN-WHSGIHJSSA-N
MW386.33 g/mol
LogP5.18
Rot. Bonds4

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

(1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10340096) has the molecular formula C21H24BrNO and a molecular weight of 386.33 g/mol. Its IUPAC name is (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10340096
Molecular FormulaC21H24BrNO
Molecular Weight386.33 g/mol
Exact Mass385.10
IUPAC Name(1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Br)cc1)C2
InChIInChI=1S/C21H24BrNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeySEWXBXLWXQAVHN-WHSGIHJSSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane (CID 10340096) is (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Br)cc1)C2.
What is the InChIKey of (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is SEWXBXLWXQAVHN-WHSGIHJSSA-N. The full InChI is InChI=1S/C21H24BrNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?.
What are the key properties of (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 386.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-bromophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10340096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).