3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile

C13H17BrN2O — CID 113442362

IUPAC3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrN2O/c1-3-11(6-7-15)16-9-10-8-12(17-2)4-5-13(10)14/h4-5,8,11,16H,3,6,9H2,1-2H3
InChIKeyKNRSCOPBXSSFSH-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.24
Rot. Bonds6

About 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile

3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile (PubChem CID 113442362) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
PubChem CID113442362
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(OC)ccc1Br
InChIInChI=1S/C13H17BrN2O/c1-3-11(6-7-15)16-9-10-8-12(17-2)4-5-13(10)14/h4-5,8,11,16H,3,6,9H2,1-2H3
InChIKeyKNRSCOPBXSSFSH-UHFFFAOYSA-N
XLogP3.24
TPSA45.05 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
N-[(2-bromo-5-methoxyphenyl)methyl]octan-4-amine
CID 106023506
N-[(2-bromo-5-methoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271187
N-[(2-bromo-5-methoxyphenyl)methyl]hex-1-yn-3-amine
CID 106226851
3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
CID 65323331
3-[(5-bromo-2-chlorophenyl)methylamino]pentanenitrile
CID 104695344
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
3-[(3,5-dibromo-2-ethoxyphenyl)methylamino]pentanenitrile
CID 62648012
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
CID 62646746
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
1-(2-bromo-5-methoxyphenyl)-N-methylpentan-3-amine
CID 65322937
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65324217

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile (CID 113442362) is 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(OC)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile?
The InChIKey is KNRSCOPBXSSFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-11(6-7-15)16-9-10-8-12(17-2)4-5-13(10)14/h4-5,8,11,16H,3,6,9H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile?
3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 113442362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).