2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline

C16H16Cl2N2 — CID 66864574

IUPAC2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N)C1
InChIInChI=1S/C16H16Cl2N2/c1-20-8-13(11-4-2-3-5-16(11)19)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9,19H2,1H3/t13-/m0/s1
InChIKeyXMYPFIYRTAOIFI-ZDUSSCGKSA-N
MW307.22 g/mol
LogP4.15
Rot. Bonds1

About 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline

2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline (PubChem CID 66864574) has the molecular formula C16H16Cl2N2 and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline.

Molecular Properties

Compound Name2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
PubChem CID66864574
Molecular FormulaC16H16Cl2N2
Molecular Weight307.22 g/mol
Exact Mass306.07
IUPAC Name2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N)C1
InChIInChI=1S/C16H16Cl2N2/c1-20-8-13(11-4-2-3-5-16(11)19)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9,19H2,1H3/t13-/m0/s1
InChIKeyXMYPFIYRTAOIFI-ZDUSSCGKSA-N
XLogP4.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-9,10-dihydro-N,N-dimethyl-9-acridinepropanamine
CID 21382
4-(3,4-dichlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 22386894
((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)methanamine
CID 46229782
2-((3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl)ethanamine
CID 46229896
4-Chloro-n-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline
CID 90939
2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfamoylamino]ethylphosphonic acid
CID 67460133
Elanzepine
CID 208912
8-Amino-4-p-chloro-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 14493695
2-(N-(4-(6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenyl)sulfamoylamino)ethylphosphonic acid
CID 67460129
Isoquinoline, 1,2,3,4-tetrahydro-6,8-dichloro-2,3-dimethyl-4-phenyl-, hydrochloride, (E)-
CID 39059
5-chloro-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)aniline
CID 11778036
N-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 10114074

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The IUPAC name of 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline (CID 66864574) is 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline.
What is the SMILES notation for 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The canonical SMILES for 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2N)C1.
What is the InChIKey of 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The InChIKey is XMYPFIYRTAOIFI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16Cl2N2/c1-20-8-13(11-4-2-3-5-16(11)19)12-6-10(17)7-15(18)14(12)9-20/h2-7,13H,8-9,19H2,1H3/t13-/m0/s1.
What are the key properties of 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline has a molecular weight of 307.22 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline is sourced from PubChem (CID 66864574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).