3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile

C10H11BrN2O — CID 130041432

IUPAC3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
SMILESCNC(CO)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-13-10(6-14)8-2-7(5-12)3-9(11)4-8/h2-4,10,13-14H,6H2,1H3
InChIKeyNTIACVFIQOWIAQ-UHFFFAOYSA-N
MW255.11 g/mol
LogP1.57
Rot. Bonds3

About 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile

3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile (PubChem CID 130041432) has the molecular formula C10H11BrN2O and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
PubChem CID130041432
Molecular FormulaC10H11BrN2O
Molecular Weight255.11 g/mol
Exact Mass254.01
IUPAC Name3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
SMILESCNC(CO)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C10H11BrN2O/c1-13-10(6-14)8-2-7(5-12)3-9(11)4-8/h2-4,10,13-14H,6H2,1H3
InChIKeyNTIACVFIQOWIAQ-UHFFFAOYSA-N
XLogP1.57
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-bromo-5-methylphenyl)-2-(methylamino)ethanol
CID 130641805
3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
CID 131067945
3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
CID 130778513
5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,3-diol
CID 55276021
3-[1-(tert-butylamino)-2-hydroxyethyl]-5-fluorobenzonitrile
CID 174965117
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
5-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzene-1,2,3-triol
CID 55276777
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130665410
1-(3-bromo-5-chlorophenyl)-N,5,5-trimethylhex-3-yn-1-amine
CID 114190566
2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
CID 102815675

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The IUPAC name of 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile (CID 130041432) is 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile is CNC(CO)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile?
The InChIKey is NTIACVFIQOWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O/c1-13-10(6-14)8-2-7(5-12)3-9(11)4-8/h2-4,10,13-14H,6H2,1H3.
What are the key properties of 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile?
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile has a molecular weight of 255.11 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile is sourced from PubChem (CID 130041432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).