N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine

C22H23ClN2O — CID 25055880

IUPACN-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine
SMILESClc1cc2cnccc2cc1OC1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O/c23-21-12-18-15-24-11-10-17(18)13-22(21)26-20-8-6-19(7-9-20)25-14-16-4-2-1-3-5-16/h1-5,10-13,15,19-20,25H,6-9,14H2
InChIKeyAPHXAOQCLJXYGN-UHFFFAOYSA-N
MW366.89 g/mol
LogP5.37
Rot. Bonds5

About N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine

N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine (PubChem CID 25055880) has the molecular formula C22H23ClN2O and a molecular weight of 366.89 g/mol. Its IUPAC name is N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine
PubChem CID25055880
Molecular FormulaC22H23ClN2O
Molecular Weight366.89 g/mol
Exact Mass366.15
IUPAC NameN-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine
SMILESClc1cc2cnccc2cc1OC1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C22H23ClN2O/c23-21-12-18-15-24-11-10-17(18)13-22(21)26-20-8-6-19(7-9-20)25-14-16-4-2-1-3-5-16/h1-5,10-13,15,19-20,25H,6-9,14H2
InChIKeyAPHXAOQCLJXYGN-UHFFFAOYSA-N
XLogP5.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine?
The IUPAC name of N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine (CID 25055880) is N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine.
What is the SMILES notation for N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine?
The canonical SMILES for N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine is Clc1cc2cnccc2cc1OC1CCC(NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine?
The InChIKey is APHXAOQCLJXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O/c23-21-12-18-15-24-11-10-17(18)13-22(21)26-20-8-6-19(7-9-20)25-14-16-4-2-1-3-5-16/h1-5,10-13,15,19-20,25H,6-9,14H2.
What are the key properties of N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine?
N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine has a molecular weight of 366.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(7-chloroisoquinolin-6-yl)oxycyclohexan-1-amine is sourced from PubChem (CID 25055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).