(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol

C21H23Cl2NO — CID 66572510

IUPAC(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESC[C@@H]([C@@H](O)c1ccc(Cl)c(Cl)c1)N1CC=C(Cc2ccccc2)CC1
InChIInChI=1S/C21H23Cl2NO/c1-15(21(25)18-7-8-19(22)20(23)14-18)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-9,14-15,21,25H,10-13H2,1H3/t15-,21+/m0/s1
InChIKeyBLVOPMLJPLEJNF-YCRPNKLZSA-N
MW376.33 g/mol
LogP5.29
Rot. Bonds5

About (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol

(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol (PubChem CID 66572510) has the molecular formula C21H23Cl2NO and a molecular weight of 376.33 g/mol. Its IUPAC name is (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol
PubChem CID66572510
Molecular FormulaC21H23Cl2NO
Molecular Weight376.33 g/mol
Exact Mass375.12
IUPAC Name(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol
SMILESC[C@@H]([C@@H](O)c1ccc(Cl)c(Cl)c1)N1CC=C(Cc2ccccc2)CC1
InChIInChI=1S/C21H23Cl2NO/c1-15(21(25)18-7-8-19(22)20(23)14-18)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-9,14-15,21,25H,10-13H2,1H3/t15-,21+/m0/s1
InChIKeyBLVOPMLJPLEJNF-YCRPNKLZSA-N
XLogP5.29
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
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 (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The IUPAC name of (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol (CID 66572510) is (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol.
What is the SMILES notation for (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The canonical SMILES for (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol is C[C@@H]([C@@H](O)c1ccc(Cl)c(Cl)c1)N1CC=C(Cc2ccccc2)CC1.
What is the InChIKey of (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
The InChIKey is BLVOPMLJPLEJNF-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H23Cl2NO/c1-15(21(25)18-7-8-19(22)20(23)14-18)24-11-9-17(10-12-24)13-16-5-3-2-4-6-16/h2-9,14-15,21,25H,10-13H2,1H3/t15-,21+/m0/s1.
What are the key properties of (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol?
(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol has a molecular weight of 376.33 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol is sourced from PubChem (CID 66572510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).