4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile

C15H19ClN2O — CID 133304344

IUPAC4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
SMILESCCOCC1CCCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C15H19ClN2O/c1-2-19-11-12-4-3-7-18(10-12)15-8-14(16)6-5-13(15)9-17/h5-6,8,12H,2-4,7,10-11H2,1H3
InChIKeyDMTHWNBNVMQCFK-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile

4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 133304344) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
PubChem CID133304344
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile
SMILESCCOCC1CCCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C15H19ClN2O/c1-2-19-11-12-4-3-7-18(10-12)15-8-14(16)6-5-13(15)9-17/h5-6,8,12H,2-4,7,10-11H2,1H3
InChIKeyDMTHWNBNVMQCFK-UHFFFAOYSA-N
XLogP3.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile (CID 133304344) is 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile is CCOCC1CCCN(c2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is DMTHWNBNVMQCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-19-11-12-4-3-7-18(10-12)15-8-14(16)6-5-13(15)9-17/h5-6,8,12H,2-4,7,10-11H2,1H3.
What are the key properties of 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile?
4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(ethoxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133304344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).