2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene

C25H28Cl2N2 — CID 145489486

IUPAC2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene
SMILESCc1ccccc1.NCCN1Cc2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20Cl2N2.C7H8/c19-16-4-1-13(2-5-16)9-18-11-14-3-6-17(20)10-15(14)12-22(18)8-7-21;1-7-5-3-2-4-6-7/h1-6,10,18H,7-9,11-12,21H2;2-6H,1H3
InChIKeyHTMBYBWNPXXIEF-UHFFFAOYSA-N
MW427.42 g/mol
LogP5.92
Rot. Bonds4

About 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene

2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene (PubChem CID 145489486) has the molecular formula C25H28Cl2N2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene.

Molecular Properties

Compound Name2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene
PubChem CID145489486
Molecular FormulaC25H28Cl2N2
Molecular Weight427.42 g/mol
Exact Mass426.16
IUPAC Name2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene
SMILESCc1ccccc1.NCCN1Cc2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1
InChIInChI=1S/C18H20Cl2N2.C7H8/c19-16-4-1-13(2-5-16)9-18-11-14-3-6-17(20)10-15(14)12-22(18)8-7-21;1-7-5-3-2-4-6-7/h1-6,10,18H,7-9,11-12,21H2;2-6H,1H3
InChIKeyHTMBYBWNPXXIEF-UHFFFAOYSA-N
XLogP5.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene with MolForge

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Related Compounds

tert-butyl N-benzyl-N-[2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]carbamate
CID 59323299
5-chloro-2-propyl-1,3-dihydroisoindole
CID 178136762
4-[[2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]methyl]-N,N-dimethylaniline
CID 59323073
N-benzyl-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
CID 59323367
5-chloro-2-propyl-1,3-dihydroisoindole;ethane
CID 178136761
2-[(4-chlorophenyl)methyl]-1-methyl-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole;hydrochloride
CID 70062910
3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
CID 62721512
2-[4-benzyl-2-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]ethanamine
CID 142193593
2-(3-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 59323136
[2-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanamine
CID 107881906
2-(5-chloro-1-methyl-2,3-dihydroindol-2-yl)ethanamine
CID 83868700
2-benzyl-5-methyl-2,3-dihydroindol-1-amine
CID 145489465

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene?
The IUPAC name of 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene (CID 145489486) is 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene.
What is the SMILES notation for 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene?
The canonical SMILES for 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene is Cc1ccccc1.NCCN1Cc2cc(Cl)ccc2CC1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene?
The InChIKey is HTMBYBWNPXXIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2.C7H8/c19-16-4-1-13(2-5-16)9-18-11-14-3-6-17(20)10-15(14)12-22(18)8-7-21;1-7-5-3-2-4-6-7/h1-6,10,18H,7-9,11-12,21H2;2-6H,1H3.
What are the key properties of 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene?
2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene has a molecular weight of 427.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[(4-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine;toluene is sourced from PubChem (CID 145489486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).