4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile

C13H16BrN3O — CID 79674509

IUPAC4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(CN)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H16BrN3O/c14-11-3-1-10(2-4-11)13(8-16)17-5-6-18-12(7-15)9-17/h1-4,12-13H,5-6,8-9,16H2
InChIKeyNORWECVXGKULDB-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.67
Rot. Bonds3

About 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile

4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile (PubChem CID 79674509) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile
PubChem CID79674509
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile
SMILESN#CC1CN(C(CN)c2ccc(Br)cc2)CCO1
InChIInChI=1S/C13H16BrN3O/c14-11-3-1-10(2-4-11)13(8-16)17-5-6-18-12(7-15)9-17/h1-4,12-13H,5-6,8-9,16H2
InChIKeyNORWECVXGKULDB-UHFFFAOYSA-N
XLogP1.67
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile (CID 79674509) is 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile is N#CC1CN(C(CN)c2ccc(Br)cc2)CCO1.
What is the InChIKey of 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile?
The InChIKey is NORWECVXGKULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-11-3-1-10(2-4-11)13(8-16)17-5-6-18-12(7-15)9-17/h1-4,12-13H,5-6,8-9,16H2.
What are the key properties of 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile?
4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile has a molecular weight of 310.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-bromophenyl)ethyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79674509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).