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

C21H24N2O3 — CID 66572281

IUPAC3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CCN2CC=C(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3/c24-21(19-6-8-20(9-7-19)23(25)26)12-15-22-13-10-18(11-14-22)16-17-4-2-1-3-5-17/h1-10,21,24H,11-16H2
InChIKeyCLPXEXYSIPWDMI-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.89
Rot. Bonds7

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

3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol (PubChem CID 66572281) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol
PubChem CID66572281
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(C(O)CCN2CC=C(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O3/c24-21(19-6-8-20(9-7-19)23(25)26)12-15-22-13-10-18(11-14-22)16-17-4-2-1-3-5-17/h1-10,21,24H,11-16H2
InChIKeyCLPXEXYSIPWDMI-UHFFFAOYSA-N
XLogP3.89
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382
1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
CID 86298988
2-(4-benzhydrylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 10319822
ethyl 1-[2-hydroxy-2-(4-nitrophenyl)ethyl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 134158951
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
(1R)-2-(4-benzylpiperazine-1,4-diium-1-yl)-1-(4-nitrophenyl)ethanol
CID 6952643
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
2-benzyl-N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]benzamide
CID 31617514
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(1S)-1-(4-nitrophenyl)-2-pyridin-1-ium-1-ylethanol
CID 852058

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol?
The IUPAC name of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol (CID 66572281) is 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(C(O)CCN2CC=C(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol?
The InChIKey is CLPXEXYSIPWDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-21(19-6-8-20(9-7-19)23(25)26)12-15-22-13-10-18(11-14-22)16-17-4-2-1-3-5-17/h1-10,21,24H,11-16H2.
What are the key properties of 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol?
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol has a molecular weight of 352.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-nitrophenyl)propan-1-ol is sourced from PubChem (CID 66572281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).