N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride

C19H30Cl2N2 — CID 3079745

IUPACN-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride
SMILESCC1(C)Cc2ccccc2C(CCNC2CCCCC2)=N1.Cl.Cl
InChIInChI=1S/C19H28N2.2ClH/c1-19(2)14-15-8-6-7-11-17(15)18(21-19)12-13-20-16-9-4-3-5-10-16;;/h6-8,11,16,20H,3-5,9-10,12-14H2,1-2H3;2*1H
InChIKeyWKMROQFMQLJGLE-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.97
Rot. Bonds4

About N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride

N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride (PubChem CID 3079745) has the molecular formula C19H30Cl2N2 and a molecular weight of 357.37 g/mol. Its IUPAC name is N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride
PubChem CID3079745
Molecular FormulaC19H30Cl2N2
Molecular Weight357.37 g/mol
Exact Mass356.18
IUPAC NameN-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride
SMILESCC1(C)Cc2ccccc2C(CCNC2CCCCC2)=N1.Cl.Cl
InChIInChI=1S/C19H28N2.2ClH/c1-19(2)14-15-8-6-7-11-17(15)18(21-19)12-13-20-16-9-4-3-5-10-16;;/h6-8,11,16,20H,3-5,9-10,12-14H2,1-2H3;2*1H
InChIKeyWKMROQFMQLJGLE-UHFFFAOYSA-N
XLogP4.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride?
The IUPAC name of N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride (CID 3079745) is N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride.
What is the SMILES notation for N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride?
The canonical SMILES for N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride is CC1(C)Cc2ccccc2C(CCNC2CCCCC2)=N1.Cl.Cl.
What is the InChIKey of N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride?
The InChIKey is WKMROQFMQLJGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2.2ClH/c1-19(2)14-15-8-6-7-11-17(15)18(21-19)12-13-20-16-9-4-3-5-10-16;;/h6-8,11,16,20H,3-5,9-10,12-14H2,1-2H3;2*1H.
What are the key properties of N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride?
N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride has a molecular weight of 357.37 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]cyclohexanamine;dihydrochloride is sourced from PubChem (CID 3079745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).