3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile

C13H17BrN2O2 — CID 62646746

IUPAC3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-10(4-5-15)16-8-9-6-11(14)13(17)12(7-9)18-2/h6-7,10,16-17H,3-4,8H2,1-2H3
InChIKeyIIWKGLLBUOWCFL-UHFFFAOYSA-N
MW313.20 g/mol
LogP2.95
Rot. Bonds6

About 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile (PubChem CID 62646746) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
PubChem CID62646746
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C13H17BrN2O2/c1-3-10(4-5-15)16-8-9-6-11(14)13(17)12(7-9)18-2/h6-7,10,16-17H,3-4,8H2,1-2H3
InChIKeyIIWKGLLBUOWCFL-UHFFFAOYSA-N
XLogP2.95
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646050
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
2-bromo-4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-6-methoxyphenol
CID 81394414
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107910
2-bromo-6-methoxy-4-[(2-methylpropoxyamino)methyl]phenol
CID 82709629
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
2-bromo-4-[[1-(4-fluorophenyl)ethylamino]methyl]-6-methoxyphenol
CID 43081085
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile (CID 62646746) is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile?
The InChIKey is IIWKGLLBUOWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-10(4-5-15)16-8-9-6-11(14)13(17)12(7-9)18-2/h6-7,10,16-17H,3-4,8H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile?
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile has a molecular weight of 313.20 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).