2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile

C15H16BrN3O — CID 11595174

IUPAC2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile
SMILESN#CC[C@@H]1COC[C@H](CC#N)N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c16-13-3-1-12(2-4-13)9-19-14(5-7-17)10-20-11-15(19)6-8-18/h1-4,14-15H,5-6,9-11H2/t14-,15+
InChIKeyUSMRGHDIUXRBAJ-GASCZTMLSA-N
MW334.22 g/mol
LogP2.85
Rot. Bonds4

About 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile

2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile (PubChem CID 11595174) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile
PubChem CID11595174
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile
SMILESN#CC[C@@H]1COC[C@H](CC#N)N1Cc1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O/c16-13-3-1-12(2-4-13)9-19-14(5-7-17)10-20-11-15(19)6-8-18/h1-4,14-15H,5-6,9-11H2/t14-,15+
InChIKeyUSMRGHDIUXRBAJ-GASCZTMLSA-N
XLogP2.85
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile (CID 11595174) is 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile is N#CC[C@@H]1COC[C@H](CC#N)N1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile?
The InChIKey is USMRGHDIUXRBAJ-GASCZTMLSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-13-3-1-12(2-4-13)9-19-14(5-7-17)10-20-11-15(19)6-8-18/h1-4,14-15H,5-6,9-11H2/t14-,15+.
What are the key properties of 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile?
2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile has a molecular weight of 334.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-[(4-bromophenyl)methyl]-5-(cyanomethyl)morpholin-3-yl]acetonitrile is sourced from PubChem (CID 11595174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).