2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

C17H19ClN2O — CID 61014919

IUPAC2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(CCOc1ccccc1Cl)C2
InChIInChI=1S/C17H19ClN2O/c18-15-5-1-2-7-17(15)21-11-10-20-9-8-14-13(12-20)4-3-6-16(14)19/h1-7H,8-12,19H2
InChIKeyQMCVXSKQMYEDAS-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.36
Rot. Bonds4

About 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine

2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 61014919) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID61014919
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(CCOc1ccccc1Cl)C2
InChIInChI=1S/C17H19ClN2O/c18-15-5-1-2-7-17(15)21-11-10-20-9-8-14-13(12-20)4-3-6-16(14)19/h1-7H,8-12,19H2
InChIKeyQMCVXSKQMYEDAS-UHFFFAOYSA-N
XLogP3.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-fluorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61015179
2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 80695773
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
2-[2-(4-fluorophenyl)sulfanylethyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61014282
2-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 141020951
2-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61018181
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
[2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-5-yl]methanamine
CID 82581546
2-(2-thiophen-2-ylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 63775160
(2-aminophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 119946345
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
2-[2-(2-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline
CID 82092299

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine (CID 61014919) is 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(CCOc1ccccc1Cl)C2.
What is the InChIKey of 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is QMCVXSKQMYEDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-15-5-1-2-7-17(15)21-11-10-20-9-8-14-13(12-20)4-3-6-16(14)19/h1-7H,8-12,19H2.
What are the key properties of 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine?
2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 302.81 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenoxy)ethyl]-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 61014919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).