3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile

C18H18ClN3O — CID 137455065

IUPAC3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)c1
InChIInChI=1S/C18H18ClN3O/c19-17-11-14(21)4-5-18(17)23-16-6-8-22(9-7-16)15-3-1-2-13(10-15)12-20/h1-5,10-11,16H,6-9,21H2
InChIKeyUUCUYMLYARUKRT-UHFFFAOYSA-N
MW327.82 g/mol
LogP3.84
Rot. Bonds3

About 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile

3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile (PubChem CID 137455065) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
PubChem CID137455065
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)c1
InChIInChI=1S/C18H18ClN3O/c19-17-11-14(21)4-5-18(17)23-16-6-8-22(9-7-16)15-3-1-2-13(10-15)12-20/h1-5,10-11,16H,6-9,21H2
InChIKeyUUCUYMLYARUKRT-UHFFFAOYSA-N
XLogP3.84
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile (CID 137455065) is 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile is N#Cc1cccc(N2CCC(Oc3ccc(N)cc3Cl)CC2)c1.
What is the InChIKey of 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile?
The InChIKey is UUCUYMLYARUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-17-11-14(21)4-5-18(17)23-16-6-8-22(9-7-16)15-3-1-2-13(10-15)12-20/h1-5,10-11,16H,6-9,21H2.
What are the key properties of 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile?
3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile has a molecular weight of 327.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-chlorophenoxy)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 137455065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).