3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile

C13H17BrN2O — CID 78940534

IUPAC3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-9(7-15)8-16(3)13-5-4-11(10(2)17)6-12(13)14/h4-6,9-10,17H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyLFJIIIYFUFHXCD-AXDSSHIGSA-N
MW297.20 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile

3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile (PubChem CID 78940534) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
PubChem CID78940534
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C13H17BrN2O/c1-9(7-15)8-16(3)13-5-4-11(10(2)17)6-12(13)14/h4-6,9-10,17H,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyLFJIIIYFUFHXCD-AXDSSHIGSA-N
XLogP3.10
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile (CID 78940534) is 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile?
The InChIKey is LFJIIIYFUFHXCD-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9(7-15)8-16(3)13-5-4-11(10(2)17)6-12(13)14/h4-6,9-10,17H,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile?
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 78940534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).