2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile

C15H20BrN3 — CID 107280326

IUPAC2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
SMILESCC1CCN(CCNc2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C15H20BrN3/c1-12-4-7-19(8-5-12)9-6-18-14-3-2-13(11-17)15(16)10-14/h2-3,10,12,18H,4-9H2,1H3
InChIKeyGUEYJXOYMLGQIK-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.46
Rot. Bonds4

About 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile

2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile (PubChem CID 107280326) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
PubChem CID107280326
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
SMILESCC1CCN(CCNc2ccc(C#N)c(Br)c2)CC1
InChIInChI=1S/C15H20BrN3/c1-12-4-7-19(8-5-12)9-6-18-14-3-2-13(11-17)15(16)10-14/h2-3,10,12,18H,4-9H2,1H3
InChIKeyGUEYJXOYMLGQIK-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
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2-bromo-4-(2-methoxyethylamino)benzonitrile
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4-(4-aminobutylamino)-2-bromobenzonitrile
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CID 107418654
2-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
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4-methyl-N-[2-(4-methylazepan-1-yl)ethyl]aniline
CID 63626139
2-bromo-4-[3-(ethylamino)propylamino]benzonitrile
CID 107280607
2-bromo-4-(4-methoxybutylamino)benzonitrile
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2-bromo-4-(3-methylsulfanylpropylamino)benzonitrile
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2-bromo-4-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107280703
N-methyl-4-[2-(4-methylpiperidin-1-yl)ethylamino]pyridine-2-carboxamide
CID 61241269

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile (CID 107280326) is 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile is CC1CCN(CCNc2ccc(C#N)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile?
The InChIKey is GUEYJXOYMLGQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-12-4-7-19(8-5-12)9-6-18-14-3-2-13(11-17)15(16)10-14/h2-3,10,12,18H,4-9H2,1H3.
What are the key properties of 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile?
2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile is sourced from PubChem (CID 107280326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).