2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline

C18H20ClN — CID 82214268

IUPAC2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(Cl)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20ClN/c1-14-6-8-16(9-7-14)18(19)13-20-11-10-15-4-2-3-5-17(15)12-20/h2-9,18H,10-13H2,1H3
InChIKeyHJHXKGREWAFRKW-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.33
Rot. Bonds3

About 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline

2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 82214268) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
PubChem CID82214268
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline
SMILESCc1ccc(C(Cl)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C18H20ClN/c1-14-6-8-16(9-7-14)18(19)13-20-11-10-15-4-2-3-5-17(15)12-20/h2-9,18H,10-13H2,1H3
InChIKeyHJHXKGREWAFRKW-UHFFFAOYSA-N
XLogP4.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chloro-2-phenylethyl)-3,4-dihydro-1H-isoquinoline
CID 82214226
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
2-(2-chloro-2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 82215020
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
6-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 145125206
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-methylphenyl)ethanol
CID 63192897
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
(1S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N,N-diethyl-1-phenylethanamine
CID 101182941
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methoxybutan-2-amine
CID 55080824
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethoxyphenyl)ethanamine
CID 16787975

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline (CID 82214268) is 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline is Cc1ccc(C(Cl)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is HJHXKGREWAFRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN/c1-14-6-8-16(9-7-14)18(19)13-20-11-10-15-4-2-3-5-17(15)12-20/h2-9,18H,10-13H2,1H3.
What are the key properties of 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline?
2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 285.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 82214268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).