2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile

C13H17BrN2O — CID 107277073

IUPAC2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
SMILESCN(C)C(C)(C)COc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2,16(3)4)9-17-11-6-5-10(8-15)12(14)7-11/h5-7H,9H2,1-4H3
InChIKeyGERMWLCJTOMPAZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.04
Rot. Bonds4

About 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile

2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile (PubChem CID 107277073) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
PubChem CID107277073
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
SMILESCN(C)C(C)(C)COc1ccc(C#N)c(Br)c1
InChIInChI=1S/C13H17BrN2O/c1-13(2,16(3)4)9-17-11-6-5-10(8-15)12(14)7-11/h5-7H,9H2,1-4H3
InChIKeyGERMWLCJTOMPAZ-UHFFFAOYSA-N
XLogP3.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-propoxybenzonitrile
CID 104573953
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996
4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile
CID 107281557
3-[2-(dimethylamino)-2-methylpropoxy]pyridine-4-carbonitrile
CID 114287980

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile (CID 107277073) is 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile is CN(C)C(C)(C)COc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The InChIKey is GERMWLCJTOMPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-13(2,16(3)4)9-17-11-6-5-10(8-15)12(14)7-11/h5-7H,9H2,1-4H3.
What are the key properties of 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(dimethylamino)-2-methylpropoxy]benzonitrile is sourced from PubChem (CID 107277073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).