3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile

C13H17BrN2O — CID 65323331

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
SMILESCOc1ccc(Br)c(CN(C)C(C)CC#N)c1
InChIInChI=1S/C13H17BrN2O/c1-10(6-7-15)16(2)9-11-8-12(17-3)4-5-13(11)14/h4-5,8,10H,6,9H2,1-3H3
InChIKeyHZWGPMVDXBFZJR-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.19
Rot. Bonds5

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

3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile (PubChem CID 65323331) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
PubChem CID65323331
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile
SMILESCOc1ccc(Br)c(CN(C)C(C)CC#N)c1
InChIInChI=1S/C13H17BrN2O/c1-10(6-7-15)16(2)9-11-8-12(17-3)4-5-13(11)14/h4-5,8,10H,6,9H2,1-3H3
InChIKeyHZWGPMVDXBFZJR-UHFFFAOYSA-N
XLogP3.19
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 65325866
1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
CID 119051555
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-(2-bromo-4-methoxyphenyl)-3-hydroxypropanenitrile
CID 130534305
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
2-[(2-bromo-5-methoxyphenyl)methyl-propylamino]ethanol
CID 65326713
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
4-methoxy-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82977656
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile (CID 65323331) is 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile is COc1ccc(Br)c(CN(C)C(C)CC#N)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile?
The InChIKey is HZWGPMVDXBFZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10(6-7-15)16(2)9-11-8-12(17-3)4-5-13(11)14/h4-5,8,10H,6,9H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile?
3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile has a molecular weight of 297.20 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 65323331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).