4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile

C18H20N2O2 — CID 95625791

IUPAC4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile
SMILESCOc1ccc([C@@H](CO)N(C)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H20N2O2/c1-20(12-15-5-3-14(11-19)4-6-15)18(13-21)16-7-9-17(22-2)10-8-16/h3-10,18,21H,12-13H2,1-2H3/t18-/m1/s1
InChIKeyMNSDUPKEEQQAOT-GOSISDBHSA-N
MW296.37 g/mol
LogP2.73
Rot. Bonds6

About 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile

4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile (PubChem CID 95625791) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile
PubChem CID95625791
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile
SMILESCOc1ccc([C@@H](CO)N(C)Cc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H20N2O2/c1-20(12-15-5-3-14(11-19)4-6-15)18(13-21)16-7-9-17(22-2)10-8-16/h3-10,18,21H,12-13H2,1-2H3/t18-/m1/s1
InChIKeyMNSDUPKEEQQAOT-GOSISDBHSA-N
XLogP2.73
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 95625779
(2R)-2-(4-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanol
CID 96540909
2-(4-methoxyphenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]ethanol
CID 111122596
2-[2-[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]ethoxy]benzonitrile
CID 111122502
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
2-(4-methoxyphenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 111122510
2-(4-cyanophenoxy)-N-[(4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51155118
4-methoxy(13C)benzonitrile
CID 175991125
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
3-[[[2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136689792
2-(4-methoxyphenyl)-2-[methyl-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]amino]ethanol
CID 111122549
N-(4-cyanophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761634

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile (CID 95625791) is 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile is COc1ccc([C@@H](CO)N(C)Cc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile?
The InChIKey is MNSDUPKEEQQAOT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-20(12-15-5-3-14(11-19)4-6-15)18(13-21)16-7-9-17(22-2)10-8-16/h3-10,18,21H,12-13H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile?
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 95625791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).