5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile

C15H20BrN3 — CID 114894032

IUPAC5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
SMILESCNCCC1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-18-7-4-12-5-8-19(9-6-12)15-3-2-14(16)10-13(15)11-17/h2-3,10,12,18H,4-9H2,1H3
InChIKeyADBNLUJHOLLLQW-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.15
Rot. Bonds4

About 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile

5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile (PubChem CID 114894032) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
PubChem CID114894032
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
SMILESCNCCC1CCN(c2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C15H20BrN3/c1-18-7-4-12-5-8-19(9-6-12)15-3-2-14(16)10-13(15)11-17/h2-3,10,12,18H,4-9H2,1H3
InChIKeyADBNLUJHOLLLQW-UHFFFAOYSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
CID 114894160
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
1-(4-bromo-2-cyanophenyl)-N-methylpiperidine-3-carboxamide
CID 103721853
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
N-[[1-(5-bromo-2-cyanophenyl)piperidin-4-yl]methyl]acetamide
CID 102736286
2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 113452072
5-bromo-2-[3-(hydroxymethyl)azetidin-1-yl]benzonitrile
CID 114895154
2-(3-aminopyrrolidin-1-yl)-4-bromobenzonitrile
CID 112694717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile (CID 114894032) is 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile is CNCCC1CCN(c2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
The InChIKey is ADBNLUJHOLLLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-18-7-4-12-5-8-19(9-6-12)15-3-2-14(16)10-13(15)11-17/h2-3,10,12,18H,4-9H2,1H3.
What are the key properties of 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile?
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 114894032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).