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

C21H25Cl2NO — CID 21127271

IUPAC(1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C21H24ClNO.ClH/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;1H/t18-,19+,20?,21?;
InChIKeyFXKCQWIUITUJFU-LXNLRXIRSA-N
MW378.34 g/mol
LogP5.49
Rot. Bonds4

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

(1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 21127271) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID21127271
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name(1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIInChI=1S/C21H24ClNO.ClH/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;1H/t18-,19+,20?,21?;
InChIKeyFXKCQWIUITUJFU-LXNLRXIRSA-N
XLogP5.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

Clemastine
CID 26987
Cloperastine
CID 2805
Cloperastine Hydrochloride
CID 161104
med.21724, Compound Benztropine
CID 1201549
Clobenztropine
CID 1687
Deptropine
CID 203911
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
8-Azabicyclo[3.2.1]octane, 3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-, endo-
CID 16576
(3-Exo)-3-(10,11-dihydro-5H-dibenzo(A,D)(7)annulen-5-yloxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane
CID 21124461
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
2-[2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
CID 2781

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 21127271) is (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl.
What is the InChIKey of (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is FXKCQWIUITUJFU-LXNLRXIRSA-N. The full InChI is InChI=1S/C21H24ClNO.ClH/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;1H/t18-,19+,20?,21?;.
What are the key properties of (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 378.34 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(4-chlorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 21127271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).