N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride

C16H25Cl2N3 — CID 160631311

IUPACN',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNc1cccc2ccncc12.Cl.Cl
InChIInChI=1S/C16H23N3.2ClH/c1-3-19(4-2)12-6-10-18-16-8-5-7-14-9-11-17-13-15(14)16;;/h5,7-9,11,13,18H,3-4,6,10,12H2,1-2H3;2*1H
InChIKeyRHYNZDUCTFOJTE-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.22
Rot. Bonds7

About N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride

N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride (PubChem CID 160631311) has the molecular formula C16H25Cl2N3 and a molecular weight of 330.30 g/mol. Its IUPAC name is N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride
PubChem CID160631311
Molecular FormulaC16H25Cl2N3
Molecular Weight330.30 g/mol
Exact Mass329.14
IUPAC NameN',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNc1cccc2ccncc12.Cl.Cl
InChIInChI=1S/C16H23N3.2ClH/c1-3-19(4-2)12-6-10-18-16-8-5-7-14-9-11-17-13-15(14)16;;/h5,7-9,11,13,18H,3-4,6,10,12H2,1-2H3;2*1H
InChIKeyRHYNZDUCTFOJTE-UHFFFAOYSA-N
XLogP4.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride (CID 160631311) is N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNc1cccc2ccncc12.Cl.Cl.
What is the InChIKey of N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride?
The InChIKey is RHYNZDUCTFOJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3.2ClH/c1-3-19(4-2)12-6-10-18-16-8-5-7-14-9-11-17-13-15(14)16;;/h5,7-9,11,13,18H,3-4,6,10,12H2,1-2H3;2*1H.
What are the key properties of N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride?
N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-isoquinolin-8-ylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 160631311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).