4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride

C13H18Cl2N2O — CID 22475589

IUPAC4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride
SMILESCCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIInChI=1S/C13H17ClN2O.ClH/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15;/h4-5,8,12,16H,3,6-7H2,1-2H3;1H
InChIKeyISUTYHCEBNDJBQ-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.40
Rot. Bonds6

About 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride

4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride (PubChem CID 22475589) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride
PubChem CID22475589
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride
SMILESCCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl
InChIInChI=1S/C13H17ClN2O.ClH/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15;/h4-5,8,12,16H,3,6-7H2,1-2H3;1H
InChIKeyISUTYHCEBNDJBQ-UHFFFAOYSA-N
XLogP3.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride?
The IUPAC name of 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride (CID 22475589) is 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride.
What is the SMILES notation for 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride?
The canonical SMILES for 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride is CCC(CCNC)Oc1cc(Cl)ccc1C#N.Cl.
What is the InChIKey of 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride?
The InChIKey is ISUTYHCEBNDJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O.ClH/c1-3-12(6-7-16-2)17-13-8-11(14)5-4-10(13)9-15;/h4-5,8,12,16H,3,6-7H2,1-2H3;1H.
What are the key properties of 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride?
4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride has a molecular weight of 289.21 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(methylamino)pentan-3-yloxy]benzonitrile;hydrochloride is sourced from PubChem (CID 22475589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).