(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol

C20H25NO — CID 42600019

IUPAC(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
SMILESCC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C20H25NO/c1-2-19-14-18-11-7-6-8-16(18)12-13-21(19)20(15-22)17-9-4-3-5-10-17/h3-11,19-20,22H,2,12-15H2,1H3/t19-,20-/m0/s1
InChIKeyIURCACIHWZYTKD-PMACEKPBSA-N
MW295.43 g/mol
LogP3.60
Rot. Bonds4

About (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol

(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol (PubChem CID 42600019) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
PubChem CID42600019
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
SMILESCC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C20H25NO/c1-2-19-14-18-11-7-6-8-16(18)12-13-21(19)20(15-22)17-9-4-3-5-10-17/h3-11,19-20,22H,2,12-15H2,1H3/t19-,20-/m0/s1
InChIKeyIURCACIHWZYTKD-PMACEKPBSA-N
XLogP3.60
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol with MolForge

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Related Compounds

(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
CID 42600020
(2S)-2-[(2S)-2-ethylpiperidin-1-yl]-2-phenylethanol
CID 10609696
(2S)-2-phenyl-2-[(2S)-2-propylpiperidin-1-yl]ethanol
CID 10490739
2-(2-methylazetidin-1-yl)-2-phenylethanol
CID 104549553
(2R)-2-[(2S)-2-pentylpiperidin-1-yl]-2-phenylethanol
CID 10636143
2-(3-ethylazetidin-1-yl)-2-phenylethanol
CID 104549564
(2R)-2-[(4R)-4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanol
CID 11150225
3-(2-ethylpyrrolidin-1-yl)-3-phenylpropanoic acid
CID 63075093
(2R)-2-[(6R)-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanol
CID 10680302
3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
3-(2-ethylpiperidin-1-yl)-3-phenylpropanoic acid
CID 55147079
1-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpiperidine-2,6-dione
CID 95027251

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The IUPAC name of (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol (CID 42600019) is (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The canonical SMILES for (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol is CC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1.
What is the InChIKey of (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The InChIKey is IURCACIHWZYTKD-PMACEKPBSA-N. The full InChI is InChI=1S/C20H25NO/c1-2-19-14-18-11-7-6-8-16(18)12-13-21(19)20(15-22)17-9-4-3-5-10-17/h3-11,19-20,22H,2,12-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
(2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol has a molecular weight of 295.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-ethyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol is sourced from PubChem (CID 42600019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).