4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile

C12H16BrN3OS — CID 79674686

IUPAC4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile
SMILESCC(N)C(c1cc(Br)cs1)N1CCOC(C#N)C1
InChIInChI=1S/C12H16BrN3OS/c1-8(15)12(11-4-9(13)7-18-11)16-2-3-17-10(5-14)6-16/h4,7-8,10,12H,2-3,6,15H2,1H3
InChIKeyDCFQEJTUGGGRBZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.12
Rot. Bonds3

About 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile

4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile (PubChem CID 79674686) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile
PubChem CID79674686
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile
SMILESCC(N)C(c1cc(Br)cs1)N1CCOC(C#N)C1
InChIInChI=1S/C12H16BrN3OS/c1-8(15)12(11-4-9(13)7-18-11)16-2-3-17-10(5-14)6-16/h4,7-8,10,12H,2-3,6,15H2,1H3
InChIKeyDCFQEJTUGGGRBZ-UHFFFAOYSA-N
XLogP2.12
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile (CID 79674686) is 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile is CC(N)C(c1cc(Br)cs1)N1CCOC(C#N)C1.
What is the InChIKey of 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile?
The InChIKey is DCFQEJTUGGGRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-8(15)12(11-4-9(13)7-18-11)16-2-3-17-10(5-14)6-16/h4,7-8,10,12H,2-3,6,15H2,1H3.
What are the key properties of 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile?
4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile has a molecular weight of 330.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79674686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).