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

C14H18BrN3 — CID 114901692

IUPAC4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
SMILESCN1CCC(CNc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-18-6-4-11(5-7-18)10-17-14-8-13(15)3-2-12(14)9-16/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyVZANIKYSMSITBY-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.07
Rot. Bonds3

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

4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile (PubChem CID 114901692) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
PubChem CID114901692
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile
SMILESCN1CCC(CNc2cc(Br)ccc2C#N)CC1
InChIInChI=1S/C14H18BrN3/c1-18-6-4-11(5-7-18)10-17-14-8-13(15)3-2-12(14)9-16/h2-3,8,11,17H,4-7,10H2,1H3
InChIKeyVZANIKYSMSITBY-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile (CID 114901692) is 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile is CN1CCC(CNc2cc(Br)ccc2C#N)CC1.
What is the InChIKey of 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile?
The InChIKey is VZANIKYSMSITBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-18-6-4-11(5-7-18)10-17-14-8-13(15)3-2-12(14)9-16/h2-3,8,11,17H,4-7,10H2,1H3.
What are the key properties of 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile?
4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-methylpiperidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 114901692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).