3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile

C14H18BrN3 — CID 102822285

IUPAC3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C14H18BrN3/c1-2-18-5-3-13(4-6-18)17-14-8-11(10-16)7-12(15)9-14/h7-9,13,17H,2-6H2,1H3
InChIKeyFPUMSLYDVMLZLX-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.22
Rot. Bonds3

About 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile

3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 102822285) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile
PubChem CID102822285
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(Br)cc(C#N)c2)CC1
InChIInChI=1S/C14H18BrN3/c1-2-18-5-3-13(4-6-18)17-14-8-11(10-16)7-12(15)9-14/h7-9,13,17H,2-6H2,1H3
InChIKeyFPUMSLYDVMLZLX-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile (CID 102822285) is 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile is CCN1CCC(Nc2cc(Br)cc(C#N)c2)CC1.
What is the InChIKey of 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is FPUMSLYDVMLZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-18-5-3-13(4-6-18)17-14-8-11(10-16)7-12(15)9-14/h7-9,13,17H,2-6H2,1H3.
What are the key properties of 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(1-ethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 102822285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).