4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile

C14H25BrN2O — CID 79681104

IUPAC4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile
SMILESCCCC(CBr)(CCC)CN1CCOC(C#N)C1
InChIInChI=1S/C14H25BrN2O/c1-3-5-14(11-15,6-4-2)12-17-7-8-18-13(9-16)10-17/h13H,3-8,10-12H2,1-2H3
InChIKeyJFUILXVUCKDOSO-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.19
Rot. Bonds7

About 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile

4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile (PubChem CID 79681104) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile
PubChem CID79681104
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile
SMILESCCCC(CBr)(CCC)CN1CCOC(C#N)C1
InChIInChI=1S/C14H25BrN2O/c1-3-5-14(11-15,6-4-2)12-17-7-8-18-13(9-16)10-17/h13H,3-8,10-12H2,1-2H3
InChIKeyJFUILXVUCKDOSO-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile (CID 79681104) is 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile is CCCC(CBr)(CCC)CN1CCOC(C#N)C1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile?
The InChIKey is JFUILXVUCKDOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-3-5-14(11-15,6-4-2)12-17-7-8-18-13(9-16)10-17/h13H,3-8,10-12H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile?
4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile has a molecular weight of 317.27 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]morpholine-2-carbonitrile is sourced from PubChem (CID 79681104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).