7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride

C17H19Cl3N2O — CID 70456301

IUPAC7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride
SMILESCN(C)C1=NC(c2ccc(Cl)cc2)c2cc(Cl)ccc2C1.Cl.O
InChIInChI=1S/C17H16Cl2N2.ClH.H2O/c1-21(2)16-9-12-5-8-14(19)10-15(12)17(20-16)11-3-6-13(18)7-4-11;;/h3-8,10,17H,9H2,1-2H3;1H;1H2
InChIKeySKUUQPWAAPSXOV-UHFFFAOYSA-N
MW373.71 g/mol
LogP4.20
Rot. Bonds1

About 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride

7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride (PubChem CID 70456301) has the molecular formula C17H19Cl3N2O and a molecular weight of 373.71 g/mol. Its IUPAC name is 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride
PubChem CID70456301
Molecular FormulaC17H19Cl3N2O
Molecular Weight373.71 g/mol
Exact Mass372.06
IUPAC Name7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride
SMILESCN(C)C1=NC(c2ccc(Cl)cc2)c2cc(Cl)ccc2C1.Cl.O
InChIInChI=1S/C17H16Cl2N2.ClH.H2O/c1-21(2)16-9-12-5-8-14(19)10-15(12)17(20-16)11-3-6-13(18)7-4-11;;/h3-8,10,17H,9H2,1-2H3;1H;1H2
InChIKeySKUUQPWAAPSXOV-UHFFFAOYSA-N
XLogP4.20
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.71
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride?
The IUPAC name of 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride (CID 70456301) is 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride.
What is the SMILES notation for 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride?
The canonical SMILES for 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride is CN(C)C1=NC(c2ccc(Cl)cc2)c2cc(Cl)ccc2C1.Cl.O.
What is the InChIKey of 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride?
The InChIKey is SKUUQPWAAPSXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2.ClH.H2O/c1-21(2)16-9-12-5-8-14(19)10-15(12)17(20-16)11-3-6-13(18)7-4-11;;/h3-8,10,17H,9H2,1-2H3;1H;1H2.
What are the key properties of 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride?
7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride has a molecular weight of 373.71 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrate;hydrochloride is sourced from PubChem (CID 70456301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).