3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile

C13H17BrN2O — CID 102815625

IUPAC3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
SMILESCCCCN(CCO)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H17BrN2O/c1-2-3-4-16(5-6-17)13-8-11(10-15)7-12(14)9-13/h7-9,17H,2-6H2,1H3
InChIKeyZHGWMXQSFKBTJQ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile

3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile (PubChem CID 102815625) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
PubChem CID102815625
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
SMILESCCCCN(CCO)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H17BrN2O/c1-2-3-4-16(5-6-17)13-8-11(10-15)7-12(14)9-13/h7-9,17H,2-6H2,1H3
InChIKeyZHGWMXQSFKBTJQ-UHFFFAOYSA-N
XLogP2.92
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479626
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CID 102815852
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
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3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
4-(dibutylamino)-3,5-difluorobenzonitrile
CID 81282963
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 102816943
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
CID 102816098
6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 103472842
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile (CID 102815625) is 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile is CCCCN(CCO)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is ZHGWMXQSFKBTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-2-3-4-16(5-6-17)13-8-11(10-15)7-12(14)9-13/h7-9,17H,2-6H2,1H3.
What are the key properties of 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile?
3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 102815625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).