(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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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).