2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride

C15H22Cl3N3O — CID 155970720

IUPAC2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride
SMILESCOCC1(CNc2ccc(C#N)c(Cl)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C15H20ClN3O.2ClH/c1-20-11-15(4-6-18-7-5-15)10-19-13-3-2-12(9-17)14(16)8-13;;/h2-3,8,18-19H,4-7,10-11H2,1H3;2*1H
InChIKeyAXQCEIRNWHSYLD-UHFFFAOYSA-N
MW366.72 g/mol
LogP3.48
Rot. Bonds5

About 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride

2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride (PubChem CID 155970720) has the molecular formula C15H22Cl3N3O and a molecular weight of 366.72 g/mol. Its IUPAC name is 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride
PubChem CID155970720
Molecular FormulaC15H22Cl3N3O
Molecular Weight366.72 g/mol
Exact Mass365.08
IUPAC Name2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride
SMILESCOCC1(CNc2ccc(C#N)c(Cl)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C15H20ClN3O.2ClH/c1-20-11-15(4-6-18-7-5-15)10-19-13-3-2-12(9-17)14(16)8-13;;/h2-3,8,18-19H,4-7,10-11H2,1H3;2*1H
InChIKeyAXQCEIRNWHSYLD-UHFFFAOYSA-N
XLogP3.48
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.72
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride?
The IUPAC name of 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride (CID 155970720) is 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride?
The canonical SMILES for 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride is COCC1(CNc2ccc(C#N)c(Cl)c2)CCNCC1.Cl.Cl.
What is the InChIKey of 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride?
The InChIKey is AXQCEIRNWHSYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O.2ClH/c1-20-11-15(4-6-18-7-5-15)10-19-13-3-2-12(9-17)14(16)8-13;;/h2-3,8,18-19H,4-7,10-11H2,1H3;2*1H.
What are the key properties of 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride?
2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride has a molecular weight of 366.72 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(methoxymethyl)piperidin-4-yl]methylamino]benzonitrile;dihydrochloride is sourced from PubChem (CID 155970720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).