3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile

C15H19BrN2 — CID 65003005

IUPAC3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile
SMILESCN(CC1(CBr)CCCC1)c1cccc(C#N)c1
InChIInChI=1S/C15H19BrN2/c1-18(12-15(11-16)7-2-3-8-15)14-6-4-5-13(9-14)10-17/h4-6,9H,2-3,7-8,11-12H2,1H3
InChIKeyFDFHAYXTLJATJU-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.95
Rot. Bonds4

About 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile

3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile (PubChem CID 65003005) has the molecular formula C15H19BrN2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile
PubChem CID65003005
Molecular FormulaC15H19BrN2
Molecular Weight307.23 g/mol
Exact Mass306.07
IUPAC Name3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile
SMILESCN(CC1(CBr)CCCC1)c1cccc(C#N)c1
InChIInChI=1S/C15H19BrN2/c1-18(12-15(11-16)7-2-3-8-15)14-6-4-5-13(9-14)10-17/h4-6,9H,2-3,7-8,11-12H2,1H3
InChIKeyFDFHAYXTLJATJU-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile?
The IUPAC name of 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile (CID 65003005) is 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile?
The canonical SMILES for 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile is CN(CC1(CBr)CCCC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile?
The InChIKey is FDFHAYXTLJATJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-18(12-15(11-16)7-2-3-8-15)14-6-4-5-13(9-14)10-17/h4-6,9H,2-3,7-8,11-12H2,1H3.
What are the key properties of 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile?
3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile has a molecular weight of 307.23 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(bromomethyl)cyclopentyl]methyl-methylamino]benzonitrile is sourced from PubChem (CID 65003005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).