5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

C14H18BrN3 — CID 106642648

IUPAC5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCNC1)c1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-18(10-11-3-2-6-17-9-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyLJNAQPVJPUDHEE-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.76
Rot. Bonds3

About 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile

5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (PubChem CID 106642648) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
PubChem CID106642648
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
SMILESCN(CC1CCCNC1)c1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-18(10-11-3-2-6-17-9-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3
InChIKeyLJNAQPVJPUDHEE-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-methyl-N-(piperidin-3-ylmethyl)aniline
CID 115209597
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzamide
CID 106642759
5-amino-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 62862519
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642871
2,4-dibromo-N-methyl-N-(piperidin-3-ylmethyl)benzamide
CID 107940298
N-[(4-bromo-2-methylphenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine
CID 120849544
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile (CID 106642648) is 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is CN(CC1CCCNC1)c1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
The InChIKey is LJNAQPVJPUDHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-18(10-11-3-2-6-17-9-11)14-5-4-13(15)7-12(14)8-16/h4-5,7,11,17H,2-3,6,9-10H2,1H3.
What are the key properties of 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile?
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106642648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).