4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile

C15H17ClN2 — CID 63683009

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C15H17ClN2/c16-14-7-11(8-17)2-4-15(14)18-9-13-6-10-1-3-12(13)5-10/h2,4,7,10,12-13,18H,1,3,5-6,9H2
InChIKeySHNBVQSIDMKRND-UHFFFAOYSA-N
MW260.77 g/mol
LogP4.06
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile

4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile (PubChem CID 63683009) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
PubChem CID63683009
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C15H17ClN2/c16-14-7-11(8-17)2-4-15(14)18-9-13-6-10-1-3-12(13)5-10/h2,4,7,10,12-13,18H,1,3,5-6,9H2
InChIKeySHNBVQSIDMKRND-UHFFFAOYSA-N
XLogP4.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile (CID 63683009) is 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile is N#Cc1ccc(NCC2CC3CCC2C3)c(Cl)c1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile?
The InChIKey is SHNBVQSIDMKRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2/c16-14-7-11(8-17)2-4-15(14)18-9-13-6-10-1-3-12(13)5-10/h2,4,7,10,12-13,18H,1,3,5-6,9H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile?
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile has a molecular weight of 260.77 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile is sourced from PubChem (CID 63683009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).