3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile

C15H19ClN2 — CID 114125443

IUPAC3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
SMILESCCC1(CNc2ccc(C#N)cc2Cl)CCCC1
InChIInChI=1S/C15H19ClN2/c1-2-15(7-3-4-8-15)11-18-14-6-5-12(10-17)9-13(14)16/h5-6,9,18H,2-4,7-8,11H2,1H3
InChIKeyIULNTSBPGLKBLG-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.59
Rot. Bonds4

About 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile

3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile (PubChem CID 114125443) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
PubChem CID114125443
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
SMILESCCC1(CNc2ccc(C#N)cc2Cl)CCCC1
InChIInChI=1S/C15H19ClN2/c1-2-15(7-3-4-8-15)11-18-14-6-5-12(10-17)9-13(14)16/h5-6,9,18H,2-4,7-8,11H2,1H3
InChIKeyIULNTSBPGLKBLG-UHFFFAOYSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile (CID 114125443) is 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile is CCC1(CNc2ccc(C#N)cc2Cl)CCCC1.
What is the InChIKey of 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile?
The InChIKey is IULNTSBPGLKBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-2-15(7-3-4-8-15)11-18-14-6-5-12(10-17)9-13(14)16/h5-6,9,18H,2-4,7-8,11H2,1H3.
What are the key properties of 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile?
3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile is sourced from PubChem (CID 114125443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).