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

C18H18Cl2N2 — CID 59682881

IUPAC2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
SMILESNc1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C18H18Cl2N2/c19-11-7-14-15(13-3-1-2-4-18(13)21)9-22(12-5-6-12)10-16(14)17(20)8-11/h1-4,7-8,12,15H,5-6,9-10,21H2/t15-/m0/s1
InChIKeyJDSKMNIFJVZQAI-HNNXBMFYSA-N
MW333.26 g/mol
LogP4.69
Rot. Bonds2

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

2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline (PubChem CID 59682881) has the molecular formula C18H18Cl2N2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline.

Molecular Properties

Compound Name2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
PubChem CID59682881
Molecular FormulaC18H18Cl2N2
Molecular Weight333.26 g/mol
Exact Mass332.08
IUPAC Name2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline
SMILESNc1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C18H18Cl2N2/c19-11-7-14-15(13-3-1-2-4-18(13)21)9-22(12-5-6-12)10-16(14)17(20)8-11/h1-4,7-8,12,15H,5-6,9-10,21H2/t15-/m0/s1
InChIKeyJDSKMNIFJVZQAI-HNNXBMFYSA-N
XLogP4.69
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 54.69
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

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
8-Amino-4-p-chloro-phenyl-2-methyl-1,2,3,4-tetrahydro-isoquinoline
CID 14493695
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-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]-2,2,2-trifluoroacetamide
CID 10135771
2-((R)-6,8-dichloro-2-cyclopropyl-1,2,3,4-tetrahydroisoquinolin-4-yl)phenylamine trifluoroacetic acid salt
CID 66865129
[2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino] 2,2,2-trifluoroacetate
CID 87183532
[2-(6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino] 2,2,2-trifluoroacetate
CID 90915923
7-chloro-4-(2-chlorophenyl)-3-methylidene-2,4-dihydro-1H-quinoline
CID 135068239
(3S)-6,8-dichloro-2,3-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 39060

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The IUPAC name of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline (CID 59682881) is 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline.
What is the SMILES notation for 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The canonical SMILES for 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline is Nc1ccccc1[C@@H]1CN(C2CC2)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
The InChIKey is JDSKMNIFJVZQAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18Cl2N2/c19-11-7-14-15(13-3-1-2-4-18(13)21)9-22(12-5-6-12)10-16(14)17(20)8-11/h1-4,7-8,12,15H,5-6,9-10,21H2/t15-/m0/s1.
What are the key properties of 2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline?
2-[(4R)-6,8-dichloro-2-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline has a molecular weight of 333.26 g/mol, XLogP of 4.69, 2 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-cyclopropyl-3,4-dihydro-1H-isoquinolin-4-yl]aniline is sourced from PubChem (CID 59682881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).