3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile

C14H17BrN2 — CID 107418671

IUPAC3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1CCCC1CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-10-3-2-4-12(10)9-17-14-6-11(8-16)5-13(15)7-14/h5-7,10,12,17H,2-4,9H2,1H3
InChIKeyAGTXFAJCPAQTKR-UHFFFAOYSA-N
MW293.21 g/mol
LogP4.17
Rot. Bonds3

About 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile

3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile (PubChem CID 107418671) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile
PubChem CID107418671
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile
SMILESCC1CCCC1CNc1cc(Br)cc(C#N)c1
InChIInChI=1S/C14H17BrN2/c1-10-3-2-4-12(10)9-17-14-6-11(8-16)5-13(15)7-14/h5-7,10,12,17H,2-4,9H2,1H3
InChIKeyAGTXFAJCPAQTKR-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile (CID 107418671) is 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile is CC1CCCC1CNc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile?
The InChIKey is AGTXFAJCPAQTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-10-3-2-4-12(10)9-17-14-6-11(8-16)5-13(15)7-14/h5-7,10,12,17H,2-4,9H2,1H3.
What are the key properties of 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile?
3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methylcyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 107418671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).