3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile

C8H15BrN2O — CID 112561654

IUPAC3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(O)CBr
InChIInChI=1S/C8H15BrN2O/c1-7(3-4-10)11(2)6-8(12)5-9/h7-8,12H,3,5-6H2,1-2H3
InChIKeySMJVNFPWLABSEI-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.98
Rot. Bonds5

About 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile

3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile (PubChem CID 112561654) has the molecular formula C8H15BrN2O and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile
PubChem CID112561654
Molecular FormulaC8H15BrN2O
Molecular Weight235.12 g/mol
Exact Mass234.04
IUPAC Name3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CC(O)CBr
InChIInChI=1S/C8H15BrN2O/c1-7(3-4-10)11(2)6-8(12)5-9/h7-8,12H,3,5-6H2,1-2H3
InChIKeySMJVNFPWLABSEI-UHFFFAOYSA-N
XLogP0.98
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile?
The IUPAC name of 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile (CID 112561654) is 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile is CC(CC#N)N(C)CC(O)CBr.
What is the InChIKey of 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile?
The InChIKey is SMJVNFPWLABSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O/c1-7(3-4-10)11(2)6-8(12)5-9/h7-8,12H,3,5-6H2,1-2H3.
What are the key properties of 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile?
3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile has a molecular weight of 235.12 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-hydroxypropyl)-methylamino]butanenitrile is sourced from PubChem (CID 112561654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).