(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane

C24H29NO — CID 11210205

IUPAC(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane
SMILESC=CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1C)C2
InChIInChI=1S/C24H29NO/c1-3-15-25-20-13-14-21(25)17-22(16-20)26-24(19-10-5-4-6-11-19)23-12-8-7-9-18(23)2/h3-12,20-22,24H,1,13-17H2,2H3/t20-,21+,22?,24?
InChIKeyHPVJFNIBNKSFRP-FPCVHMJOSA-N
MW347.50 g/mol
LogP5.28
Rot. Bonds6

About (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane (PubChem CID 11210205) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane
PubChem CID11210205
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane
SMILESC=CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1C)C2
InChIInChI=1S/C24H29NO/c1-3-15-25-20-13-14-21(25)17-22(16-20)26-24(19-10-5-4-6-11-19)23-12-8-7-9-18(23)2/h3-12,20-22,24H,1,13-17H2,2H3/t20-,21+,22?,24?
InChIKeyHPVJFNIBNKSFRP-FPCVHMJOSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diphenylpyraline
CID 3103
med.21724, Compound Benztropine
CID 1201549
Diphenylpyraline Hydrochloride
CID 66063
Deptropine
CID 203911
Cogentinol
CID 6832
Clobenztropine
CID 1687
Cogentin
CID 3246155
Benztropine mesylate
CID 238053
(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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane (CID 11210205) is (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane is C=CCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1C)C2.
What is the InChIKey of (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane?
The InChIKey is HPVJFNIBNKSFRP-FPCVHMJOSA-N. The full InChI is InChI=1S/C24H29NO/c1-3-15-25-20-13-14-21(25)17-22(16-20)26-24(19-10-5-4-6-11-19)23-12-8-7-9-18(23)2/h3-12,20-22,24H,1,13-17H2,2H3/t20-,21+,22?,24?.
What are the key properties of (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane has a molecular weight of 347.50 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2-methylphenyl)-phenylmethoxy]-8-prop-2-enyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11210205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).