(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile

C20H21BrN2O — CID 26793545

IUPAC(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile
SMILESCc1ccc([C@H]([C@@H](C#N)c2ccc(Br)cc2)N2CCOCC2)cc1
InChIInChI=1S/C20H21BrN2O/c1-15-2-4-17(5-3-15)20(23-10-12-24-13-11-23)19(14-22)16-6-8-18(21)9-7-16/h2-9,19-20H,10-13H2,1H3/t19-,20+/m0/s1
InChIKeyQJENNZLLQXBQFJ-VQTJNVASSA-N
MW385.31 g/mol
LogP4.44
Rot. Bonds4

About (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile

(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile (PubChem CID 26793545) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile
PubChem CID26793545
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile
SMILESCc1ccc([C@H]([C@@H](C#N)c2ccc(Br)cc2)N2CCOCC2)cc1
InChIInChI=1S/C20H21BrN2O/c1-15-2-4-17(5-3-15)20(23-10-12-24-13-11-23)19(14-22)16-6-8-18(21)9-7-16/h2-9,19-20H,10-13H2,1H3/t19-,20+/m0/s1
InChIKeyQJENNZLLQXBQFJ-VQTJNVASSA-N
XLogP4.44
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetonitrile
CID 703306
(3R,4S)-4-(4-bromophenyl)-3,4-dimorpholin-4-ylbutan-2-one
CID 92573477
(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
CID 124673889
1-(4-bromophenyl)-2-morpholin-4-ylpropan-1-amine
CID 91515805
1-(4-methylphenyl)-1-(1,4-oxazepan-4-yl)butan-2-amine
CID 55153137
4-bromo-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 30834490
(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetic acid
CID 93297485
2-(2,4-dimethylphenyl)-2-morpholin-4-ylacetonitrile
CID 43803033
4-(4-methylphenyl)-4-morpholin-4-ylbutan-2-one
CID 82130931
1-bromo-4-methylbenzene;trihydrofluoride
CID 172815118
4-[1-(4-bromophenoxy)ethyl]morpholine
CID 18446587

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile?
The IUPAC name of (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile (CID 26793545) is (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile.
What is the SMILES notation for (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile?
The canonical SMILES for (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile is Cc1ccc([C@H]([C@@H](C#N)c2ccc(Br)cc2)N2CCOCC2)cc1.
What is the InChIKey of (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile?
The InChIKey is QJENNZLLQXBQFJ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-15-2-4-17(5-3-15)20(23-10-12-24-13-11-23)19(14-22)16-6-8-18(21)9-7-16/h2-9,19-20H,10-13H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile?
(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile has a molecular weight of 385.31 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile is sourced from PubChem (CID 26793545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).