5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile

C15H20BrN3 — CID 114890677

IUPAC5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
SMILESCN(CCNc1ccc(Br)cc1C#N)C1CCCC1
InChIInChI=1S/C15H20BrN3/c1-19(14-4-2-3-5-14)9-8-18-15-7-6-13(16)10-12(15)11-17/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyBUKOSSSBGZGCRV-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.61
Rot. Bonds5

About 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile

5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile (PubChem CID 114890677) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
PubChem CID114890677
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
SMILESCN(CCNc1ccc(Br)cc1C#N)C1CCCC1
InChIInChI=1S/C15H20BrN3/c1-19(14-4-2-3-5-14)9-8-18-15-7-6-13(16)10-12(15)11-17/h6-7,10,14,18H,2-5,8-9H2,1H3
InChIKeyBUKOSSSBGZGCRV-UHFFFAOYSA-N
XLogP3.61
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile (CID 114890677) is 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile is CN(CCNc1ccc(Br)cc1C#N)C1CCCC1.
What is the InChIKey of 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile?
The InChIKey is BUKOSSSBGZGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-19(14-4-2-3-5-14)9-8-18-15-7-6-13(16)10-12(15)11-17/h6-7,10,14,18H,2-5,8-9H2,1H3.
What are the key properties of 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile?
5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile has a molecular weight of 322.25 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 114890677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).